Molecule SMILES: CCOC1CC1OC=N
Rotational constants A, B, C (GHz): 2.33702, 1.01713, 0.77298
Dipole moment mu (Debye): 2.963
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1526.8933
Zero-point vibrational energy (Hartree): 0.168532
Internal energy at 0 K (Hartree): -440.250762
Internal energy at 298.15 K (Hartree): -440.240738
Enthalpy at 298.15 K (Hartree): -440.239794
Free energy at 298.15 K (Hartree): -440.287064
Heat capacity at 298.15 K (cal/mol K): 35.182
Atomization energy at 0 K (kcal/mol): -1853.7293569721
Atomization energy at 298.15 K (kcal/mol): -1865.2140266901
Atomization enthalpy at 298.15 K (kcal/mol): -1876.475930713
Atomization free energy at 298.15 K (kcal/mol): -1720.0046790361