Molecule SMILES: COC1C=C(C)NC1=O
Rotational constants A, B, C (GHz): 3.2315, 1.19018, 0.91019
Dipole moment mu (Debye): 3.1005
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1291.9884
Zero-point vibrational energy (Hartree): 0.146437
Internal energy at 0 K (Hartree): -439.121554
Internal energy at 298.15 K (Hartree): -439.112324
Enthalpy at 298.15 K (Hartree): -439.11138
Free energy at 298.15 K (Hartree): -439.155657
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1772.9927940141
Atomization energy at 298.15 K (kcal/mol): -1783.19860039
Atomization enthalpy at 298.15 K (kcal/mol): -1793.274512403
Atomization free energy at 298.15 K (kcal/mol): -1651.2591855591