Molecule SMILES: CC12NC1CCOC2=O
Rotational constants A, B, C (GHz): 2.26082, 1.91695, 1.25341
Dipole moment mu (Debye): 4.8811
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1032.1999
Zero-point vibrational energy (Hartree): 0.148897
Internal energy at 0 K (Hartree): -439.103984
Internal energy at 298.15 K (Hartree): -439.095949
Enthalpy at 298.15 K (Hartree): -439.095005
Free energy at 298.15 K (Hartree): -439.136501
Heat capacity at 298.15 K (cal/mol K): 30.747
Atomization energy at 0 K (kcal/mol): -1761.9674608841
Atomization energy at 298.15 K (kcal/mol): -1772.9231405151
Atomization enthalpy at 298.15 K (kcal/mol): -1782.999052528
Atomization free energy at 298.15 K (kcal/mol): -1639.238623155