Molecule SMILES: CC1(C)C2C3N2C1C3=O
Rotational constants A, B, C (GHz): 2.95083, 1.6099, 1.33953
Dipole moment mu (Debye): 3.1942
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1006.7018
Zero-point vibrational energy (Hartree): 0.146904
Internal energy at 0 K (Hartree): -401.913828
Internal energy at 298.15 K (Hartree): -401.905908
Enthalpy at 298.15 K (Hartree): -401.904963
Free energy at 298.15 K (Hartree): -401.945773
Heat capacity at 298.15 K (cal/mol K): 31.135
Atomization energy at 0 K (kcal/mol): -1779.3187122431
Atomization energy at 298.15 K (kcal/mol): -1790.3471829181
Atomization enthalpy at 298.15 K (kcal/mol): -1800.422467422
Atomization free energy at 298.15 K (kcal/mol): -1656.486963038