Molecule SMILES: CNC(=O)C1(CC1)C=O
Rotational constants A, B, C (GHz): 2.28915, 1.4725, 0.96809
Dipole moment mu (Debye): 1.5789
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1225.5586
Zero-point vibrational energy (Hartree): 0.146576
Internal energy at 0 K (Hartree): -439.126225
Internal energy at 298.15 K (Hartree): -439.116854
Enthalpy at 298.15 K (Hartree): -439.11591
Free energy at 298.15 K (Hartree): -439.161016
Heat capacity at 298.15 K (cal/mol K): 33.444
Atomization energy at 0 K (kcal/mol): -1775.923888553
Atomization energy at 298.15 K (kcal/mol): -1786.04121616
Atomization enthalpy at 298.15 K (kcal/mol): -1796.117128173
Atomization free energy at 298.15 K (kcal/mol): -1654.62200629