Molecule SMILES: CCC1(O)CC2CC12C
Rotational constants A, B, C (GHz): 2.51397, 1.31752, 1.18749
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1221.5059
Zero-point vibrational energy (Hartree): 0.204014
Internal energy at 0 K (Hartree): -388.272365
Internal energy at 298.15 K (Hartree): -388.262513
Enthalpy at 298.15 K (Hartree): -388.261568
Free energy at 298.15 K (Hartree): -388.306293
Heat capacity at 298.15 K (cal/mol K): 38.309
Atomization energy at 0 K (kcal/mol): -2152.222838092
Atomization energy at 298.15 K (kcal/mol): -2166.482352608
Atomization enthalpy at 298.15 K (kcal/mol): -2179.522617137
Atomization free energy at 298.15 K (kcal/mol): -1997.516141723