Molecule SMILES: OCC12NC1CNC2=O
Rotational constants A, B, C (GHz): 2.7432, 1.61208, 1.15772
Dipole moment mu (Debye): 4.8632
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1050.2766
Zero-point vibrational energy (Hartree): 0.138264
Internal energy at 0 K (Hartree): -455.1566
Internal energy at 298.15 K (Hartree): -455.148742
Enthalpy at 298.15 K (Hartree): -455.147798
Free energy at 298.15 K (Hartree): -455.188952
Heat capacity at 298.15 K (cal/mol K): 30.111
Atomization energy at 0 K (kcal/mol): -1646.3803030841
Atomization energy at 298.15 K (kcal/mol): -1656.5578715551
Atomization enthalpy at 298.15 K (kcal/mol): -1666.040787563
Atomization free energy at 298.15 K (kcal/mol): -1529.925300337