Molecule SMILES: CC12CC1(C)C(C2)=NO
Rotational constants A, B, C (GHz): 2.71107, 1.23762, 1.00881
Dipole moment mu (Debye): 1.385
Isotropic polarizability alpha (Bohr^3): 84.99
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1259.8026
Zero-point vibrational energy (Hartree): 0.168785
Internal energy at 0 K (Hartree): -403.09304
Internal energy at 298.15 K (Hartree): -403.083525
Enthalpy at 298.15 K (Hartree): -403.082581
Free energy at 298.15 K (Hartree): -403.126871
Heat capacity at 298.15 K (cal/mol K): 36.036
Atomization energy at 0 K (kcal/mol): -1891.4332352371
Atomization energy at 298.15 K (kcal/mol): -1903.2379345451
Atomization enthalpy at 298.15 K (kcal/mol): -1914.499838568
Atomization free energy at 298.15 K (kcal/mol): -1756.4140062341