Molecule SMILES: COC1(C)C=CNC1=O
Rotational constants A, B, C (GHz): 2.39892, 1.54626, 1.26563
Dipole moment mu (Debye): 3.8611
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1079.0596
Zero-point vibrational energy (Hartree): 0.146101
Internal energy at 0 K (Hartree): -439.112121
Internal energy at 298.15 K (Hartree): -439.102869
Enthalpy at 298.15 K (Hartree): -439.101925
Free energy at 298.15 K (Hartree): -439.146347
Heat capacity at 298.15 K (cal/mol K): 33.826
Atomization energy at 0 K (kcal/mol): -1767.0735016171
Atomization energy at 298.15 K (kcal/mol): -1777.265502795
Atomization enthalpy at 298.15 K (kcal/mol): -1787.341414808
Atomization free energy at 298.15 K (kcal/mol): -1645.4170767691