Molecule SMILES: N=C1NCC11COCO1
Rotational constants A, B, C (GHz): 3.12197, 1.37289, 1.22883
Dipole moment mu (Debye): 2.7673
Isotropic polarizability alpha (Bohr^3): 69.97
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1057.4261
Zero-point vibrational energy (Hartree): 0.137378
Internal energy at 0 K (Hartree): -455.126912
Internal energy at 298.15 K (Hartree): -455.119005
Enthalpy at 298.15 K (Hartree): -455.118061
Free energy at 298.15 K (Hartree): -455.159933
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1627.750815892
Atomization energy at 298.15 K (kcal/mol): -1637.897636422
Atomization enthalpy at 298.15 K (kcal/mol): -1647.38055243
Atomization free energy at 298.15 K (kcal/mol): -1511.715616666