Molecule SMILES: CCC1C2OC(C)C12O
Rotational constants A, B, C (GHz): 2.21788, 1.27828, 1.09494
Dipole moment mu (Debye): 1.1218
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1266.9179
Zero-point vibrational energy (Hartree): 0.180487
Internal energy at 0 K (Hartree): -424.183475
Internal energy at 298.15 K (Hartree): -424.173873
Enthalpy at 298.15 K (Hartree): -424.172929
Free energy at 298.15 K (Hartree): -424.217597
Heat capacity at 298.15 K (cal/mol K): 36.286
Atomization energy at 0 K (kcal/mol): -1960.1103302331
Atomization energy at 298.15 K (kcal/mol): -1972.7489890021
Atomization enthalpy at 298.15 K (kcal/mol): -1984.6038890301
Atomization free energy at 298.15 K (kcal/mol): -1818.64030871