Molecule SMILES: CC1(CN1)C1COC1=N
Rotational constants A, B, C (GHz): 2.87414, 1.2343, 1.10906
Dipole moment mu (Debye): 2.0736
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2756
Electronic spatial extent r2 (Bohr^2): 1176.5107
Zero-point vibrational energy (Hartree): 0.159764
Internal energy at 0 K (Hartree): -419.179035
Internal energy at 298.15 K (Hartree): -419.170375
Enthalpy at 298.15 K (Hartree): -419.169431
Free energy at 298.15 K (Hartree): -419.212946
Heat capacity at 298.15 K (cal/mol K): 32.438
Atomization energy at 0 K (kcal/mol): -1796.791700348
Atomization energy at 298.15 K (kcal/mol): -1808.243739598
Atomization enthalpy at 298.15 K (kcal/mol): -1818.912647616
Atomization free energy at 298.15 K (kcal/mol): -1668.200046032