Molecule SMILES: CC1(CO1)C1NCC1=O
Rotational constants A, B, C (GHz): 2.58849, 1.48621, 1.1514
Dipole moment mu (Debye): 3.5205
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1108.5177
Zero-point vibrational energy (Hartree): 0.145841
Internal energy at 0 K (Hartree): -439.055616
Internal energy at 298.15 K (Hartree): -439.046826
Enthalpy at 298.15 K (Hartree): -439.045882
Free energy at 298.15 K (Hartree): -439.089592
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1731.616105572
Atomization energy at 298.15 K (kcal/mol): -1742.098015908
Atomization enthalpy at 298.15 K (kcal/mol): -1752.173927921
Atomization free energy at 298.15 K (kcal/mol): -1609.802803474