Molecule SMILES: CC(C)(CN=COC)O
Rotational constants A, B, C (GHz): 4.03894, 0.6646, 0.66046
Dipole moment mu (Debye): 4.5047
Isotropic polarizability alpha (Bohr^3): 84.55
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1838.0095
Zero-point vibrational energy (Hartree): 0.19025
Internal energy at 0 K (Hartree): -441.487184
Internal energy at 298.15 K (Hartree): -441.475898
Enthalpy at 298.15 K (Hartree): -441.474954
Free energy at 298.15 K (Hartree): -441.524498
Heat capacity at 298.15 K (cal/mol K): 39.971
Atomization energy at 0 K (kcal/mol): -2001.7436698561
Atomization energy at 298.15 K (kcal/mol): -2014.213528704
Atomization enthalpy at 298.15 K (kcal/mol): -2026.661424737
Atomization free energy at 298.15 K (kcal/mol): -1855.283069256