Molecule SMILES: CC1CCOC(=O)NC1
Rotational constants A, B, C (GHz): 3.24717, 1.18849, 0.92645
Dipole moment mu (Debye): 4.7171
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1277.3529
Zero-point vibrational energy (Hartree): 0.173065
Internal energy at 0 K (Hartree): -440.338621
Internal energy at 298.15 K (Hartree): -440.330015
Enthalpy at 298.15 K (Hartree): -440.32907
Free energy at 298.15 K (Hartree): -440.371922
Heat capacity at 298.15 K (cal/mol K): 32.789
Atomization energy at 0 K (kcal/mol): -1908.8616702031
Atomization energy at 298.15 K (kcal/mol): -1921.236147683
Atomization enthalpy at 298.15 K (kcal/mol): -1932.4974241971
Atomization free energy at 298.15 K (kcal/mol): -1773.253837758