Molecule SMILES: CC12NC1C1(O)CC21O
Rotational constants A, B, C (GHz): 2.38927, 1.66107, 1.31505
Dipole moment mu (Debye): 2.1423
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1036.8627
Zero-point vibrational energy (Hartree): 0.145204
Internal energy at 0 K (Hartree): -438.987365
Internal energy at 298.15 K (Hartree): -438.978533
Enthalpy at 298.15 K (Hartree): -438.977589
Free energy at 298.15 K (Hartree): -439.020114
Heat capacity at 298.15 K (cal/mol K): 34.439
Atomization energy at 0 K (kcal/mol): -1688.7879888131
Atomization energy at 298.15 K (kcal/mol): -1699.2435437711
Atomization enthalpy at 298.15 K (kcal/mol): -1709.319455784
Atomization free energy at 298.15 K (kcal/mol): -1566.204733172