Molecule SMILES: CC1C(C)C1NC(N)=O
Rotational constants A, B, C (GHz): 2.72213, 1.08971, 0.94264
Dipole moment mu (Debye): 3.6725
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1350.5515
Zero-point vibrational energy (Hartree): 0.181641
Internal energy at 0 K (Hartree): -420.43911
Internal energy at 298.15 K (Hartree): -420.428537
Enthalpy at 298.15 K (Hartree): -420.427593
Free energy at 298.15 K (Hartree): -420.474943
Heat capacity at 298.15 K (cal/mol K): 38.278
Atomization energy at 0 K (kcal/mol): -1959.6484836091
Atomization energy at 298.15 K (kcal/mol): -1971.6772036301
Atomization enthalpy at 298.15 K (kcal/mol): -1983.532103658
Atomization free energy at 298.15 K (kcal/mol): -1818.8919398191