Molecule SMILES: CCOC(=N)C1CC1
Rotational constants A, B, C (GHz): 5.63789, 1.00842, 0.92786
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1314.0879
Zero-point vibrational energy (Hartree): 0.164937
Internal energy at 0 K (Hartree): -365.063855
Internal energy at 298.15 K (Hartree): -365.055052
Enthalpy at 298.15 K (Hartree): -365.054108
Free energy at 298.15 K (Hartree): -365.098086
Heat capacity at 298.15 K (cal/mol K): 31.702
Atomization energy at 0 K (kcal/mol): -1776.96743602
Atomization energy at 298.15 K (kcal/mol): -1788.329741483
Atomization enthalpy at 298.15 K (kcal/mol): -1798.99927701
Atomization free energy at 298.15 K (kcal/mol): -1651.326329022