Molecule SMILES: CCC12C(C)C1OC2C
Rotational constants A, B, C (GHz): 2.00436, 1.39596, 1.22555
Dipole moment mu (Debye): 1.6831
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1237.8264
Zero-point vibrational energy (Hartree): 0.204141
Internal energy at 0 K (Hartree): -388.260931
Internal energy at 298.15 K (Hartree): -388.251001
Enthalpy at 298.15 K (Hartree): -388.250057
Free energy at 298.15 K (Hartree): -388.295395
Heat capacity at 298.15 K (cal/mol K): 37.496
Atomization energy at 0 K (kcal/mol): -2145.0479001861
Atomization energy at 298.15 K (kcal/mol): -2159.2584690001
Atomization enthalpy at 298.15 K (kcal/mol): -2172.299361038
Atomization free energy at 298.15 K (kcal/mol): -1990.6775486411