Molecule SMILES: CCC1(O)C2CC2C1C
Rotational constants A, B, C (GHz): 2.19483, 1.38455, 1.26692
Dipole moment mu (Debye): 1.1514
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1199.6975
Zero-point vibrational energy (Hartree): 0.204354
Internal energy at 0 K (Hartree): -388.267815
Internal energy at 298.15 K (Hartree): -388.258102
Enthalpy at 298.15 K (Hartree): -388.257158
Free energy at 298.15 K (Hartree): -388.30159
Heat capacity at 298.15 K (cal/mol K): 37.93
Atomization energy at 0 K (kcal/mol): -2149.367672142
Atomization energy at 298.15 K (kcal/mol): -2163.714410409
Atomization enthalpy at 298.15 K (kcal/mol): -2176.755302447
Atomization free energy at 298.15 K (kcal/mol): -1994.564966896