Molecule SMILES: CC1CN=C(C)OC1=O
Rotational constants A, B, C (GHz): 2.38958, 1.54763, 1.16403
Dipole moment mu (Debye): 2.1018
Isotropic polarizability alpha (Bohr^3): 73.51
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1119.6018
Zero-point vibrational energy (Hartree): 0.147211
Internal energy at 0 K (Hartree): -439.149516
Internal energy at 298.15 K (Hartree): -439.140735
Enthalpy at 298.15 K (Hartree): -439.139791
Free energy at 298.15 K (Hartree): -439.183023
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1790.5392006721
Atomization energy at 298.15 K (kcal/mol): -1801.0267585891
Atomization enthalpy at 298.15 K (kcal/mol): -1811.102670602
Atomization free energy at 298.15 K (kcal/mol): -1668.431596853