Molecule SMILES: CC1NC1(C)COC=O
Rotational constants A, B, C (GHz): 4.68186, 0.7457, 0.71348
Dipole moment mu (Debye): 4.4171
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1621.1889
Zero-point vibrational energy (Hartree): 0.168384
Internal energy at 0 K (Hartree): -440.286981
Internal energy at 298.15 K (Hartree): -440.276747
Enthalpy at 298.15 K (Hartree): -440.275802
Free energy at 298.15 K (Hartree): -440.323414
Heat capacity at 298.15 K (cal/mol K): 35.942
Atomization energy at 0 K (kcal/mol): -1876.4571054431
Atomization energy at 298.15 K (kcal/mol): -1887.8099982711
Atomization enthalpy at 298.15 K (kcal/mol): -1899.071274785
Atomization free energy at 298.15 K (kcal/mol): -1742.8146311861