Molecule SMILES: CC1(C)CC1NC(N)=O
Rotational constants A, B, C (GHz): 3.03934, 1.02734, 0.94774
Dipole moment mu (Debye): 3.3006
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1359.7106
Zero-point vibrational energy (Hartree): 0.181524
Internal energy at 0 K (Hartree): -420.444227
Internal energy at 298.15 K (Hartree): -420.433976
Enthalpy at 298.15 K (Hartree): -420.433032
Free energy at 298.15 K (Hartree): -420.479484
Heat capacity at 298.15 K (cal/mol K): 38.221
Atomization energy at 0 K (kcal/mol): -1962.8594471621
Atomization energy at 298.15 K (kcal/mol): -1975.090225081
Atomization enthalpy at 298.15 K (kcal/mol): -1986.9451251091
Atomization free energy at 298.15 K (kcal/mol): -1821.7414581881