Molecule SMILES: CC1N=C(N)COC1=O
Rotational constants A, B, C (GHz): 2.80493, 1.41308, 1.08452
Dipole moment mu (Debye): 4.6721
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0071
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1121.9774
Zero-point vibrational energy (Hartree): 0.136839
Internal energy at 0 K (Hartree): -455.192988
Internal energy at 298.15 K (Hartree): -455.184447
Enthalpy at 298.15 K (Hartree): -455.183503
Free energy at 298.15 K (Hartree): -455.226345
Heat capacity at 298.15 K (cal/mol K): 31.822
Atomization energy at 0 K (kcal/mol): -1669.214100576
Atomization energy at 298.15 K (kcal/mol): -1678.9630804
Atomization enthalpy at 298.15 K (kcal/mol): -1688.445996408
Atomization free energy at 298.15 K (kcal/mol): -1553.389744374