Molecule SMILES: O=CC1CN1CC1CC1
Rotational constants A, B, C (GHz): 4.24308, 0.76049, 0.70336
Dipole moment mu (Debye): 3.0273
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1624.9131
Zero-point vibrational energy (Hartree): 0.169669
Internal energy at 0 K (Hartree): -403.106558
Internal energy at 298.15 K (Hartree): -403.097417
Enthalpy at 298.15 K (Hartree): -403.096473
Free energy at 298.15 K (Hartree): -403.14145
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -1899.915901899
Atomization energy at 298.15 K (kcal/mol): -1911.9552895731
Atomization enthalpy at 298.15 K (kcal/mol): -1923.217193596
Atomization free energy at 298.15 K (kcal/mol): -1765.562459945