Molecule SMILES: CC1(C)C2CN2C1C=O
Rotational constants A, B, C (GHz): 2.39781, 1.52579, 1.2737
Dipole moment mu (Debye): 3.3371
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1097.5606
Zero-point vibrational energy (Hartree): 0.169086
Internal energy at 0 K (Hartree): -403.111158
Internal energy at 298.15 K (Hartree): -403.102156
Enthalpy at 298.15 K (Hartree): -403.101212
Free energy at 298.15 K (Hartree): -403.144427
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1902.802443299
Atomization energy at 298.15 K (kcal/mol): -1914.929054724
Atomization enthalpy at 298.15 K (kcal/mol): -1926.190958747
Atomization free energy at 298.15 K (kcal/mol): -1767.4305542381