Molecule SMILES: CN1C2(C)CC1(C2)C=O
Rotational constants A, B, C (GHz): 3.02928, 1.34719, 1.11821
Dipole moment mu (Debye): 3.3559
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1156.452
Zero-point vibrational energy (Hartree): 0.168654
Internal energy at 0 K (Hartree): -403.086898
Internal energy at 298.15 K (Hartree): -403.077757
Enthalpy at 298.15 K (Hartree): -403.076812
Free energy at 298.15 K (Hartree): -403.120441
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1887.5790749591
Atomization energy at 298.15 K (kcal/mol): -1899.6184626331
Atomization enthalpy at 298.15 K (kcal/mol): -1910.879739147
Atomization free energy at 298.15 K (kcal/mol): -1752.3791233641