Molecule SMILES: N=C1CCN=COCO1
Rotational constants A, B, C (GHz): 2.32128, 1.84073, 1.28609
Dipole moment mu (Debye): 1.8005
Isotropic polarizability alpha (Bohr^3): 69.87
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1001.3998
Zero-point vibrational energy (Hartree): 0.137605
Internal energy at 0 K (Hartree): -455.142205
Internal energy at 298.15 K (Hartree): -455.134494
Enthalpy at 298.15 K (Hartree): -455.13355
Free energy at 298.15 K (Hartree): -455.174499
Heat capacity at 298.15 K (cal/mol K): 29.367
Atomization energy at 0 K (kcal/mol): -1637.347311029
Atomization energy at 298.15 K (kcal/mol): -1647.617123323
Atomization enthalpy at 298.15 K (kcal/mol): -1657.100039331
Atomization free energy at 298.15 K (kcal/mol): -1520.85591276