Molecule SMILES: CC12NCCC1OC2=O
Rotational constants A, B, C (GHz): 2.35508, 1.72145, 1.46079
Dipole moment mu (Debye): 4.8805
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 994.1075
Zero-point vibrational energy (Hartree): 0.149246
Internal energy at 0 K (Hartree): -439.121252
Internal energy at 298.15 K (Hartree): -439.113424
Enthalpy at 298.15 K (Hartree): -439.11248
Free energy at 298.15 K (Hartree): -439.153392
Heat capacity at 298.15 K (cal/mol K): 30.291
Atomization energy at 0 K (kcal/mol): -1772.8032862961
Atomization energy at 298.15 K (kcal/mol): -1783.8888602901
Atomization enthalpy at 298.15 K (kcal/mol): -1793.964772303
Atomization free energy at 298.15 K (kcal/mol): -1649.837877674