Molecule SMILES: CN(C=N)C(=O)CC=O
Rotational constants A, B, C (GHz): 4.20399, 0.81672, 0.70672
Dipole moment mu (Debye): 2.3597
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1532.7837
Zero-point vibrational energy (Hartree): 0.133736
Internal energy at 0 K (Hartree): -455.182291
Internal energy at 298.15 K (Hartree): -455.172366
Enthalpy at 298.15 K (Hartree): -455.171422
Free energy at 298.15 K (Hartree): -455.219278
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1662.501636803
Atomization energy at 298.15 K (kcal/mol): -1671.382144171
Atomization enthalpy at 298.15 K (kcal/mol): -1680.865060179
Atomization free energy at 298.15 K (kcal/mol): -1548.955138271