Molecule SMILES: CC1(COC(=O)CN1)C
Rotational constants A, B, C (GHz): 3.18254, 1.2275, 1.11958
Dipole moment mu (Debye): 4.1569
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1173.1645
Zero-point vibrational energy (Hartree): 0.171206
Internal energy at 0 K (Hartree): -440.321045
Internal energy at 298.15 K (Hartree): -440.312092
Enthalpy at 298.15 K (Hartree): -440.311148
Free energy at 298.15 K (Hartree): -440.35437
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1897.8325720191
Atomization energy at 298.15 K (kcal/mol): -1909.989303876
Atomization enthalpy at 298.15 K (kcal/mol): -1921.2512078991
Atomization free energy at 298.15 K (kcal/mol): -1762.23979979