Molecule SMILES: CC1C(CCO)NC1=O
Rotational constants A, B, C (GHz): 3.24743, 0.84331, 0.72859
Dipole moment mu (Debye): 4.0045
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1564.1692
Zero-point vibrational energy (Hartree): 0.16974
Internal energy at 0 K (Hartree): -440.305709
Internal energy at 298.15 K (Hartree): -440.29564
Enthalpy at 298.15 K (Hartree): -440.294696
Free energy at 298.15 K (Hartree): -440.341421
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1888.2090939951
Atomization energy at 298.15 K (kcal/mol): -1899.665525808
Atomization enthalpy at 298.15 K (kcal/mol): -1910.927429831
Atomization free energy at 298.15 K (kcal/mol): -1754.1141857491