Molecule SMILES: CC1N=C(CO)NC1=O
Rotational constants A, B, C (GHz): 3.26231, 1.13594, 0.8837
Dipole moment mu (Debye): 1.1444
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1280.8175
Zero-point vibrational energy (Hartree): 0.135823
Internal energy at 0 K (Hartree): -455.199718
Internal energy at 298.15 K (Hartree): -455.190815
Enthalpy at 298.15 K (Hartree): -455.189871
Free energy at 298.15 K (Hartree): -455.233603
Heat capacity at 298.15 K (cal/mol K): 32.218
Atomization energy at 0 K (kcal/mol): -1673.4372361461
Atomization energy at 298.15 K (kcal/mol): -1682.959057712
Atomization enthalpy at 298.15 K (kcal/mol): -1692.44197372
Atomization free energy at 298.15 K (kcal/mol): -1557.944204696