Molecule SMILES: CC1N2CC2(C)C1=NO
Rotational constants A, B, C (GHz): 2.24849, 1.59301, 1.03984
Dipole moment mu (Debye): 0.8594
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1183.5361
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -419.127915
Internal energy at 298.15 K (Hartree): -419.118601
Enthalpy at 298.15 K (Hartree): -419.117657
Free energy at 298.15 K (Hartree): -419.161592
Heat capacity at 298.15 K (cal/mol K): 34.883
Atomization energy at 0 K (kcal/mol): -1764.713440268
Atomization energy at 298.15 K (kcal/mol): -1775.7550886321
Atomization enthalpy at 298.15 K (kcal/mol): -1786.42399665
Atomization free energy at 298.15 K (kcal/mol): -1635.974948846