Molecule SMILES: CC12CCC1C(C2)=NO
Rotational constants A, B, C (GHz): 3.04253, 1.17873, 1.00277
Dipole moment mu (Debye): 1.0581
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.008
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1255.6648
Zero-point vibrational energy (Hartree): 0.169909
Internal energy at 0 K (Hartree): -403.089061
Internal energy at 298.15 K (Hartree): -403.080202
Enthalpy at 298.15 K (Hartree): -403.079258
Free energy at 298.15 K (Hartree): -403.122677
Heat capacity at 298.15 K (cal/mol K): 34.137
Atomization energy at 0 K (kcal/mol): -1888.9363769261
Atomization energy at 298.15 K (kcal/mol): -1901.1527221381
Atomization enthalpy at 298.15 K (kcal/mol): -1912.414626161
Atomization free energy at 298.15 K (kcal/mol): -1753.7822334881