Molecule SMILES: CC(C)C12CC1C(=N)O2
Rotational constants A, B, C (GHz): 3.35945, 1.14253, 1.01454
Dipole moment mu (Debye): 3.1334
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1260.5247
Zero-point vibrational energy (Hartree): 0.169826
Internal energy at 0 K (Hartree): -403.133087
Internal energy at 298.15 K (Hartree): -403.124063
Enthalpy at 298.15 K (Hartree): -403.123119
Free energy at 298.15 K (Hartree): -403.166803
Heat capacity at 298.15 K (cal/mol K): 34.409
Atomization energy at 0 K (kcal/mol): -1916.5630881601
Atomization energy at 298.15 K (kcal/mol): -1928.6758943871
Atomization enthalpy at 298.15 K (kcal/mol): -1939.93779841
Atomization free energy at 298.15 K (kcal/mol): -1781.4716956221