Molecule SMILES: CC1(CNC1=O)C=O
Rotational constants A, B, C (GHz): 2.72964, 1.80785, 1.73074
Dipole moment mu (Debye): 3.204
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 857.611
Zero-point vibrational energy (Hartree): 0.117398
Internal energy at 0 K (Hartree): -399.831801
Internal energy at 298.15 K (Hartree): -399.823597
Enthalpy at 298.15 K (Hartree): -399.822652
Free energy at 298.15 K (Hartree): -399.864678
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1495.360849599
Atomization energy at 298.15 K (kcal/mol): -1503.544194468
Atomization enthalpy at 298.15 K (kcal/mol): -1511.841118466
Atomization free energy at 298.15 K (kcal/mol): -1395.355995287