Molecule SMILES: CC1COCCNC1=O
Rotational constants A, B, C (GHz): 2.22524, 1.59026, 1.17503
Dipole moment mu (Debye): 2.8783
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1122.7828
Zero-point vibrational energy (Hartree): 0.172882
Internal energy at 0 K (Hartree): -440.320922
Internal energy at 298.15 K (Hartree): -440.312219
Enthalpy at 298.15 K (Hartree): -440.311275
Free energy at 298.15 K (Hartree): -440.354238
Heat capacity at 298.15 K (cal/mol K): 32.965
Atomization energy at 0 K (kcal/mol): -1897.7553884121
Atomization energy at 298.15 K (kcal/mol): -1910.0689975191
Atomization enthalpy at 298.15 K (kcal/mol): -1921.330901542
Atomization free energy at 298.15 K (kcal/mol): -1762.156968602