Molecule SMILES: CC1(CC1OC=N)C=O
Rotational constants A, B, C (GHz): 3.07609, 0.94579, 0.89952
Dipole moment mu (Debye): 1.5591
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1365.046
Zero-point vibrational energy (Hartree): 0.14453
Internal energy at 0 K (Hartree): -439.079999
Internal energy at 298.15 K (Hartree): -439.070231
Enthalpy at 298.15 K (Hartree): -439.069287
Free energy at 298.15 K (Hartree): -439.115609
Heat capacity at 298.15 K (cal/mol K): 34.075
Atomization energy at 0 K (kcal/mol): -1746.9166575191
Atomization energy at 298.15 K (kcal/mol): -1756.784864053
Atomization enthalpy at 298.15 K (kcal/mol): -1766.860776066
Atomization free energy at 298.15 K (kcal/mol): -1626.128705127