Molecule SMILES: CC1=CCOC(=N)C1O
Rotational constants A, B, C (GHz): 2.17293, 1.83573, 1.07299
Dipole moment mu (Debye): 2.9077
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1117.6934
Zero-point vibrational energy (Hartree): 0.147678
Internal energy at 0 K (Hartree): -439.106422
Internal energy at 298.15 K (Hartree): -439.097916
Enthalpy at 298.15 K (Hartree): -439.096972
Free energy at 298.15 K (Hartree): -439.139545
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1763.4973278261
Atomization energy at 298.15 K (kcal/mol): -1774.157450718
Atomization enthalpy at 298.15 K (kcal/mol): -1784.233362731
Atomization free energy at 298.15 K (kcal/mol): -1641.148760551