Molecule SMILES: CC1(C)CCC1CC=O
Rotational constants A, B, C (GHz): 2.92193, 0.92211, 0.8577
Dipole moment mu (Debye): 2.8405
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1480.6226
Zero-point vibrational energy (Hartree): 0.20339
Internal energy at 0 K (Hartree): -388.300861
Internal energy at 298.15 K (Hartree): -388.290668
Enthalpy at 298.15 K (Hartree): -388.289724
Free energy at 298.15 K (Hartree): -388.336486
Heat capacity at 298.15 K (cal/mol K): 37.769
Atomization energy at 0 K (kcal/mol): -2170.1043345561
Atomization energy at 298.15 K (kcal/mol): -2184.1498685031
Atomization enthalpy at 298.15 K (kcal/mol): -2197.190760541
Atomization free energy at 298.15 K (kcal/mol): -2016.4625209601