Molecule SMILES: CC1(CO)NC1C(N)=O
Rotational constants A, B, C (GHz): 2.73483, 1.1155, 0.93096
Dipole moment mu (Debye): 5.107
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1305.6906
Zero-point vibrational energy (Hartree): 0.157912
Internal energy at 0 K (Hartree): -456.349409
Internal energy at 298.15 K (Hartree): -456.339231
Enthalpy at 298.15 K (Hartree): -456.338286
Free energy at 298.15 K (Hartree): -456.384561
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -1767.027065951
Atomization energy at 298.15 K (kcal/mol): -1777.52591903
Atomization enthalpy at 298.15 K (kcal/mol): -1788.194199539
Atomization free energy at 298.15 K (kcal/mol): -1638.958126632