Molecule SMILES: CC12CC(=NO)C1(C)N2
Rotational constants A, B, C (GHz): 2.8066, 1.23535, 0.99853
Dipole moment mu (Debye): 2.3818
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1245.7719
Zero-point vibrational energy (Hartree): 0.157204
Internal energy at 0 K (Hartree): -419.131123
Internal energy at 298.15 K (Hartree): -419.12175
Enthalpy at 298.15 K (Hartree): -419.120806
Free energy at 298.15 K (Hartree): -419.164828
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1766.72648914
Atomization energy at 298.15 K (kcal/mol): -1777.7311144731
Atomization enthalpy at 298.15 K (kcal/mol): -1788.4000224911
Atomization free energy at 298.15 K (kcal/mol): -1638.0055679701