Molecule SMILES: CC1C2COC(=O)NC12
Rotational constants A, B, C (GHz): 2.67789, 1.4869, 1.37178
Dipole moment mu (Debye): 4.9774
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0502
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1030.0285
Zero-point vibrational energy (Hartree): 0.149578
Internal energy at 0 K (Hartree): -439.11887
Internal energy at 298.15 K (Hartree): -439.110746
Enthalpy at 298.15 K (Hartree): -439.109802
Free energy at 298.15 K (Hartree): -439.151714
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1771.3085598581
Atomization energy at 298.15 K (kcal/mol): -1782.208391188
Atomization enthalpy at 298.15 K (kcal/mol): -1792.2843032011
Atomization free energy at 298.15 K (kcal/mol): -1648.7849175721