Molecule SMILES: CCC1CC1NC(N)=O
Rotational constants A, B, C (GHz): 2.75373, 0.95421, 0.82973
Dipole moment mu (Debye): 3.3436
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1491.6583
Zero-point vibrational energy (Hartree): 0.182558
Internal energy at 0 K (Hartree): -420.439358
Internal energy at 298.15 K (Hartree): -420.429291
Enthalpy at 298.15 K (Hartree): -420.428347
Free energy at 298.15 K (Hartree): -420.474949
Heat capacity at 298.15 K (cal/mol K): 37.114
Atomization energy at 0 K (kcal/mol): -1959.8041058411
Atomization energy at 298.15 K (kcal/mol): -1972.150345416
Atomization enthalpy at 298.15 K (kcal/mol): -1984.005245444
Atomization free energy at 298.15 K (kcal/mol): -1818.895704873