Molecule SMILES: CCC1(C)C2COC12C
Rotational constants A, B, C (GHz): 2.32765, 1.47713, 1.13276
Dipole moment mu (Debye): 1.4992
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1220.5934
Zero-point vibrational energy (Hartree): 0.203911
Internal energy at 0 K (Hartree): -388.262036
Internal energy at 298.15 K (Hartree): -388.252128
Enthalpy at 298.15 K (Hartree): -388.251184
Free energy at 298.15 K (Hartree): -388.296133
Heat capacity at 298.15 K (cal/mol K): 37.773
Atomization energy at 0 K (kcal/mol): -2145.7412976311
Atomization energy at 298.15 K (kcal/mol): -2159.9656716431
Atomization enthalpy at 298.15 K (kcal/mol): -2173.006563681
Atomization free energy at 298.15 K (kcal/mol): -1991.1406502831