Molecule SMILES: CC1C2CCC1C2=NO
Rotational constants A, B, C (GHz): 3.12637, 1.20695, 1.1331
Dipole moment mu (Debye): 1.254
Isotropic polarizability alpha (Bohr^3): 83.06
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1185.9994
Zero-point vibrational energy (Hartree): 0.172053
Internal energy at 0 K (Hartree): -403.095714
Internal energy at 298.15 K (Hartree): -403.087391
Enthalpy at 298.15 K (Hartree): -403.086447
Free energy at 298.15 K (Hartree): -403.128309
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1893.1111943031
Atomization energy at 298.15 K (kcal/mol): -1905.6638843391
Atomization enthalpy at 298.15 K (kcal/mol): -1916.925788362
Atomization free energy at 298.15 K (kcal/mol): -1757.3163641761