Molecule SMILES: CC12C(CO)C1C1NC21
Rotational constants A, B, C (GHz): 2.40058, 1.39633, 1.07315
Dipole moment mu (Debye): 2.9981
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1197.5807
Zero-point vibrational energy (Hartree): 0.170149
Internal energy at 0 K (Hartree): -403.04829
Internal energy at 298.15 K (Hartree): -403.039494
Enthalpy at 298.15 K (Hartree): -403.03855
Free energy at 298.15 K (Hartree): -403.081713
Heat capacity at 298.15 K (cal/mol K): 34.106
Atomization energy at 0 K (kcal/mol): -1863.3522074871
Atomization energy at 298.15 K (kcal/mol): -1875.608085766
Atomization enthalpy at 298.15 K (kcal/mol): -1886.869989789
Atomization free energy at 298.15 K (kcal/mol): -1728.076954812