Molecule SMILES: CC1(CO)C2C3CC3N12
Rotational constants A, B, C (GHz): 3.6392, 1.22605, 1.12758
Dipole moment mu (Debye): 2.2858
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1153.8014
Zero-point vibrational energy (Hartree): 0.17078
Internal energy at 0 K (Hartree): -403.044341
Internal energy at 298.15 K (Hartree): -403.035928
Enthalpy at 298.15 K (Hartree): -403.034984
Free energy at 298.15 K (Hartree): -403.07709
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1860.874174446
Atomization energy at 298.15 K (kcal/mol): -1873.3703886721
Atomization enthalpy at 298.15 K (kcal/mol): -1884.632292695
Atomization free energy at 298.15 K (kcal/mol): -1725.175980705