Molecule SMILES: CC1NC11CC(=O)C1C
Rotational constants A, B, C (GHz): 2.71542, 1.19267, 1.02395
Dipole moment mu (Debye): 2.5795
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1259.5282
Zero-point vibrational energy (Hartree): 0.168762
Internal energy at 0 K (Hartree): -403.138346
Internal energy at 298.15 K (Hartree): -403.128908
Enthalpy at 298.15 K (Hartree): -403.127964
Free energy at 298.15 K (Hartree): -403.172758
Heat capacity at 298.15 K (cal/mol K): 35.098
Atomization energy at 0 K (kcal/mol): -1919.8631579911
Atomization energy at 298.15 K (kcal/mol): -1931.7161754921
Atomization enthalpy at 298.15 K (kcal/mol): -1942.978079515
Atomization free energy at 298.15 K (kcal/mol): -1785.208511717