Molecule SMILES: CC1(CO)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.22642, 1.92173, 1.19641
Dipole moment mu (Debye): 2.7005
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1043.9538
Zero-point vibrational energy (Hartree): 0.146732
Internal energy at 0 K (Hartree): -439.01979
Internal energy at 298.15 K (Hartree): -439.01125
Enthalpy at 298.15 K (Hartree): -439.010306
Free energy at 298.15 K (Hartree): -439.052673
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -1709.134968138
Atomization energy at 298.15 K (kcal/mol): -1719.773755724
Atomization enthalpy at 298.15 K (kcal/mol): -1729.849667737
Atomization free energy at 298.15 K (kcal/mol): -1586.635798703