Molecule SMILES: CC1CCC1NC(N)=O
Rotational constants A, B, C (GHz): 3.20797, 0.9192, 0.82619
Dipole moment mu (Debye): 3.511
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1478.7716
Zero-point vibrational energy (Hartree): 0.183025
Internal energy at 0 K (Hartree): -420.444636
Internal energy at 298.15 K (Hartree): -420.434847
Enthalpy at 298.15 K (Hartree): -420.433903
Free energy at 298.15 K (Hartree): -420.480108
Heat capacity at 298.15 K (cal/mol K): 36.426
Atomization energy at 0 K (kcal/mol): -1963.1160983431
Atomization energy at 298.15 K (kcal/mol): -1975.6367854201
Atomization enthalpy at 298.15 K (kcal/mol): -1987.491685448
Atomization free energy at 298.15 K (kcal/mol): -1822.133023804