Molecule SMILES: CCC1C2N1CC2=NO
Rotational constants A, B, C (GHz): 3.24685, 1.01025, 0.93498
Dipole moment mu (Debye): 1.228
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1338.8881
Zero-point vibrational energy (Hartree): 0.158347
Internal energy at 0 K (Hartree): -419.116669
Internal energy at 298.15 K (Hartree): -419.107744
Enthalpy at 298.15 K (Hartree): -419.1068
Free energy at 298.15 K (Hartree): -419.150576
Heat capacity at 298.15 K (cal/mol K): 33.526
Atomization energy at 0 K (kcal/mol): -1757.6564740541
Atomization energy at 298.15 K (kcal/mol): -1768.9422234191
Atomization enthalpy at 298.15 K (kcal/mol): -1779.6111314371
Atomization free energy at 298.15 K (kcal/mol): -1629.0623097021