Molecule SMILES: COCC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.19347, 1.01401, 0.99124
Dipole moment mu (Debye): 1.1731
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1305.5294
Zero-point vibrational energy (Hartree): 0.171179
Internal energy at 0 K (Hartree): -403.054499
Internal energy at 298.15 K (Hartree): -403.046051
Enthalpy at 298.15 K (Hartree): -403.045107
Free energy at 298.15 K (Hartree): -403.088446
Heat capacity at 298.15 K (cal/mol K): 31.359
Atomization energy at 0 K (kcal/mol): -1867.2484108681
Atomization energy at 298.15 K (kcal/mol): -1879.722662279
Atomization enthalpy at 298.15 K (kcal/mol): -1890.984566302
Atomization free energy at 298.15 K (kcal/mol): -1732.3019729091