Molecule SMILES: N=C1CC2CC(C2)CO1
Rotational constants A, B, C (GHz): 2.71667, 1.67905, 1.33633
Dipole moment mu (Debye): 2.6573
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1024.4249
Zero-point vibrational energy (Hartree): 0.174057
Internal energy at 0 K (Hartree): -403.151244
Internal energy at 298.15 K (Hartree): -403.143756
Enthalpy at 298.15 K (Hartree): -403.142812
Free energy at 298.15 K (Hartree): -403.183136
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1927.9567690731
Atomization energy at 298.15 K (kcal/mol): -1941.0334291241
Atomization enthalpy at 298.15 K (kcal/mol): -1952.295333147
Atomization free energy at 298.15 K (kcal/mol): -1791.720800119