Molecule SMILES: O=CNC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.56977, 1.08344, 1.04209
Dipole moment mu (Debye): 3.6245
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1230.8567
Zero-point vibrational energy (Hartree): 0.173144
Internal energy at 0 K (Hartree): -403.176326
Internal energy at 298.15 K (Hartree): -403.168062
Enthalpy at 298.15 K (Hartree): -403.167118
Free energy at 298.15 K (Hartree): -403.209818
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1943.695949811
Atomization energy at 298.15 K (kcal/mol): -1956.2856628781
Atomization enthalpy at 298.15 K (kcal/mol): -1967.547566901
Atomization free energy at 298.15 K (kcal/mol): -1808.463995257