Molecule SMILES: O=CC1(CC1)C1NC1
Rotational constants A, B, C (GHz): 3.33985, 1.66617, 1.33578
Dipole moment mu (Debye): 3.9681
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 956.9032
Zero-point vibrational energy (Hartree): 0.141787
Internal energy at 0 K (Hartree): -363.829529
Internal energy at 298.15 K (Hartree): -363.821675
Enthalpy at 298.15 K (Hartree): -363.82073
Free energy at 298.15 K (Hartree): -363.862031
Heat capacity at 298.15 K (cal/mol K): 28.927
Atomization energy at 0 K (kcal/mol): -1630.268382
Atomization energy at 298.15 K (kcal/mol): -1640.449088016
Atomization enthalpy at 298.15 K (kcal/mol): -1649.932004024
Atomization free energy at 298.15 K (kcal/mol): -1516.9132737131