Molecule SMILES: CC1C2CC(=NO)C12C
Rotational constants A, B, C (GHz): 2.34798, 1.316, 1.10889
Dipole moment mu (Debye): 1.1295
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1218.6451
Zero-point vibrational energy (Hartree): 0.169015
Internal energy at 0 K (Hartree): -403.088205
Internal energy at 298.15 K (Hartree): -403.078708
Enthalpy at 298.15 K (Hartree): -403.077764
Free energy at 298.15 K (Hartree): -403.122147
Heat capacity at 298.15 K (cal/mol K): 35.737
Atomization energy at 0 K (kcal/mol): -1888.3992292221
Atomization energy at 298.15 K (kcal/mol): -1900.2152236921
Atomization enthalpy at 298.15 K (kcal/mol): -1911.477127715
Atomization free energy at 298.15 K (kcal/mol): -1753.4496537181