Molecule SMILES: O=CC1CN1C1CCC1
Rotational constants A, B, C (GHz): 3.19127, 1.01283, 0.82904
Dipole moment mu (Debye): 2.8548
Isotropic polarizability alpha (Bohr^3): 82.51
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0286
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1405.467
Zero-point vibrational energy (Hartree): 0.170275
Internal energy at 0 K (Hartree): -403.111997
Internal energy at 298.15 K (Hartree): -403.103224
Enthalpy at 298.15 K (Hartree): -403.102279
Free energy at 298.15 K (Hartree): -403.146241
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1903.32892335
Atomization energy at 298.15 K (kcal/mol): -1915.5992343361
Atomization enthalpy at 298.15 K (kcal/mol): -1926.86051085
Atomization free energy at 298.15 K (kcal/mol): -1768.568855564