Molecule SMILES: CC1CNC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.2451, 1.71383, 1.01917
Dipole moment mu (Debye): 6.8833
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1135.3539
Zero-point vibrational energy (Hartree): 0.136946
Internal energy at 0 K (Hartree): -455.216641
Internal energy at 298.15 K (Hartree): -455.208065
Enthalpy at 298.15 K (Hartree): -455.207121
Free energy at 298.15 K (Hartree): -455.250326
Heat capacity at 298.15 K (cal/mol K): 30.937
Atomization energy at 0 K (kcal/mol): -1684.056570953
Atomization energy at 298.15 K (kcal/mol): -1693.783587962
Atomization enthalpy at 298.15 K (kcal/mol): -1703.26650397
Atomization free energy at 298.15 K (kcal/mol): -1568.438037703