Molecule SMILES: CN=C1NCC1(O)C=O
Rotational constants A, B, C (GHz): 2.65182, 1.21377, 1.03504
Dipole moment mu (Debye): 4.226
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1217.812
Zero-point vibrational energy (Hartree): 0.133482
Internal energy at 0 K (Hartree): -455.13312
Internal energy at 298.15 K (Hartree): -455.123534
Enthalpy at 298.15 K (Hartree): -455.122589
Free energy at 298.15 K (Hartree): -455.168015
Heat capacity at 298.15 K (cal/mol K): 33.646
Atomization energy at 0 K (kcal/mol): -1631.646391764
Atomization energy at 298.15 K (kcal/mol): -1640.739624683
Atomization enthalpy at 298.15 K (kcal/mol): -1650.221913182
Atomization free energy at 298.15 K (kcal/mol): -1516.787144404