Molecule SMILES: CC1=NOC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.23072, 1.49064, 1.02646
Dipole moment mu (Debye): 3.3493
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.3013
LUMO energy (Hartree): -0.0856
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1068.7976
Zero-point vibrational energy (Hartree): 0.087918
Internal energy at 0 K (Hartree): -489.894904
Internal energy at 298.15 K (Hartree): -489.88716
Enthalpy at 298.15 K (Hartree): -489.886216
Free energy at 298.15 K (Hartree): -489.927709
Heat capacity at 298.15 K (cal/mol K): 27.847
Atomization energy at 0 K (kcal/mol): -1346.1730948851
Atomization energy at 298.15 K (kcal/mol): -1352.867360897
Atomization enthalpy at 298.15 K (kcal/mol): -1359.978292885
Atomization free energy at 298.15 K (kcal/mol): -1256.488253587