Molecule SMILES: CC1CN=C(NC=O)O1
Rotational constants A, B, C (GHz): 4.49483, 0.96118, 0.84399
Dipole moment mu (Debye): 4.5751
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.232
Electronic spatial extent r2 (Bohr^2): 1358.8134
Zero-point vibrational energy (Hartree): 0.136314
Internal energy at 0 K (Hartree): -455.192457
Internal energy at 298.15 K (Hartree): -455.183715
Enthalpy at 298.15 K (Hartree): -455.182771
Free energy at 298.15 K (Hartree): -455.227253
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1668.880893297
Atomization energy at 298.15 K (kcal/mol): -1678.5037438121
Atomization enthalpy at 298.15 K (kcal/mol): -1687.98665982
Atomization free energy at 298.15 K (kcal/mol): -1553.959522546