Molecule SMILES: CC1NC2(CO)COC12
Rotational constants A, B, C (GHz): 2.89609, 1.28399, 1.05014
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1204.066
Zero-point vibrational energy (Hartree): 0.170571
Internal energy at 0 K (Hartree): -440.230668
Internal energy at 298.15 K (Hartree): -440.221688
Enthalpy at 298.15 K (Hartree): -440.220743
Free energy at 298.15 K (Hartree): -440.264451
Heat capacity at 298.15 K (cal/mol K): 33.812
Atomization energy at 0 K (kcal/mol): -1841.120191126
Atomization energy at 298.15 K (kcal/mol): -1853.25998024
Atomization enthalpy at 298.15 K (kcal/mol): -1864.5212567541
Atomization free energy at 298.15 K (kcal/mol): -1705.814818019