Molecule SMILES: CC1=CCOC1OC=N
Rotational constants A, B, C (GHz): 2.78326, 1.18001, 0.90009
Dipole moment mu (Debye): 3.2083
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1308.2287
Zero-point vibrational energy (Hartree): 0.146776
Internal energy at 0 K (Hartree): -439.09569
Internal energy at 298.15 K (Hartree): -439.086663
Enthalpy at 298.15 K (Hartree): -439.085719
Free energy at 298.15 K (Hartree): -439.130372
Heat capacity at 298.15 K (cal/mol K): 31.992
Atomization energy at 0 K (kcal/mol): -1756.7629012381
Atomization energy at 298.15 K (kcal/mol): -1767.096091941
Atomization enthalpy at 298.15 K (kcal/mol): -1777.172003954
Atomization free energy at 298.15 K (kcal/mol): -1635.3926204941