Molecule SMILES: CN1C2C1C1(O)CC2C1
Rotational constants A, B, C (GHz): 2.99095, 1.50339, 1.24448
Dipole moment mu (Debye): 1.3528
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2153
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1081.1482
Zero-point vibrational energy (Hartree): 0.171842
Internal energy at 0 K (Hartree): -403.089455
Internal energy at 298.15 K (Hartree): -403.081789
Enthalpy at 298.15 K (Hartree): -403.080845
Free energy at 298.15 K (Hartree): -403.120921
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1889.183615472
Atomization energy at 298.15 K (kcal/mol): -1902.1485789211
Atomization enthalpy at 298.15 K (kcal/mol): -1913.410482944
Atomization free energy at 298.15 K (kcal/mol): -1752.680327684