Molecule SMILES: NC1=NCC(CO)C1=O
Rotational constants A, B, C (GHz): 2.93458, 1.31817, 0.95605
Dipole moment mu (Debye): 2.2084
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1806
Electronic spatial extent r2 (Bohr^2): 1191.5955
Zero-point vibrational energy (Hartree): 0.136867
Internal energy at 0 K (Hartree): -455.181226
Internal energy at 298.15 K (Hartree): -455.17253
Enthalpy at 298.15 K (Hartree): -455.171586
Free energy at 298.15 K (Hartree): -455.214772
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1661.833339718
Atomization energy at 298.15 K (kcal/mol): -1671.485055647
Atomization enthalpy at 298.15 K (kcal/mol): -1680.967971655
Atomization free energy at 298.15 K (kcal/mol): -1546.127582717