Molecule SMILES: CC1OC(=N)C1C
Rotational constants A, B, C (GHz): 3.83395, 2.55504, 1.75926
Dipole moment mu (Debye): 2.7873
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2888
Electronic spatial extent r2 (Bohr^2): 750.7001
Zero-point vibrational energy (Hartree): 0.136421
Internal energy at 0 K (Hartree): -325.788368
Internal energy at 298.15 K (Hartree): -325.781013
Enthalpy at 298.15 K (Hartree): -325.780069
Free energy at 298.15 K (Hartree): -325.819646
Heat capacity at 298.15 K (cal/mol K): 26.797
Atomization energy at 0 K (kcal/mol): -1508.287534999
Atomization energy at 298.15 K (kcal/mol): -1517.892187753
Atomization enthalpy at 298.15 K (kcal/mol): -1526.783362774
Atomization free energy at 298.15 K (kcal/mol): -1403.291474101