Molecule SMILES: CC1NC1C1CN1C=O
Rotational constants A, B, C (GHz): 2.67532, 1.23167, 1.07617
Dipole moment mu (Debye): 4.9115
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1206.6347
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -419.170527
Internal energy at 298.15 K (Hartree): -419.161548
Enthalpy at 298.15 K (Hartree): -419.160604
Free energy at 298.15 K (Hartree): -419.204715
Heat capacity at 298.15 K (cal/mol K): 32.827
Atomization energy at 0 K (kcal/mol): -1791.452853776
Atomization energy at 298.15 K (kcal/mol): -1802.704717655
Atomization enthalpy at 298.15 K (kcal/mol): -1813.373625673
Atomization free energy at 298.15 K (kcal/mol): -1663.0350194531