Molecule SMILES: CCC(C)N=CNC=O
Rotational constants A, B, C (GHz): 2.52908, 0.83145, 0.69966
Dipole moment mu (Debye): 1.9018
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1685.8782
Zero-point vibrational energy (Hartree): 0.181035
Internal energy at 0 K (Hartree): -420.444874
Internal energy at 298.15 K (Hartree): -420.434337
Enthalpy at 298.15 K (Hartree): -420.433393
Free energy at 298.15 K (Hartree): -420.481237
Heat capacity at 298.15 K (cal/mol K): 37.294
Atomization energy at 0 K (kcal/mol): -1963.2654454851
Atomization energy at 298.15 K (kcal/mol): -1975.3167558301
Atomization enthalpy at 298.15 K (kcal/mol): -1987.1716558581
Atomization free energy at 298.15 K (kcal/mol): -1822.8414814651