Molecule SMILES: CC1=CN2CC(O)C2=C1
Rotational constants A, B, C (GHz): 4.60065, 1.07248, 0.91299
Dipole moment mu (Debye): 1.3872
Isotropic polarizability alpha (Bohr^3): 82.2
HOMO energy (Hartree): -0.2034
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1286.1301
Zero-point vibrational energy (Hartree): 0.148468
Internal energy at 0 K (Hartree): -401.950706
Internal energy at 298.15 K (Hartree): -401.942301
Enthalpy at 298.15 K (Hartree): -401.941357
Free energy at 298.15 K (Hartree): -401.984007
Heat capacity at 298.15 K (cal/mol K): 31.415
Atomization energy at 0 K (kcal/mol): -1802.4599891451
Atomization energy at 298.15 K (kcal/mol): -1813.184117955
Atomization enthalpy at 298.15 K (kcal/mol): -1823.260029968
Atomization free energy at 298.15 K (kcal/mol): -1680.4791421441