Molecule SMILES: CC1N=C(CO)OC1=O
Rotational constants A, B, C (GHz): 3.26312, 1.15934, 0.89857
Dipole moment mu (Debye): 1.3064
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1253.6043
Zero-point vibrational energy (Hartree): 0.12318
Internal energy at 0 K (Hartree): -475.075728
Internal energy at 298.15 K (Hartree): -475.066922
Enthalpy at 298.15 K (Hartree): -475.065977
Free energy at 298.15 K (Hartree): -475.109689
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -1607.9033337311
Atomization energy at 298.15 K (kcal/mol): -1616.597470926
Atomization enthalpy at 298.15 K (kcal/mol): -1625.48676342
Atomization free energy at 298.15 K (kcal/mol): -1499.195557098