Molecule SMILES: CC1COC=NC1
Rotational constants A, B, C (GHz): 4.91506, 2.43886, 1.7375
Dipole moment mu (Debye): 2.2593
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 729.9612
Zero-point vibrational energy (Hartree): 0.138772
Internal energy at 0 K (Hartree): -325.795649
Internal energy at 298.15 K (Hartree): -325.789053
Enthalpy at 298.15 K (Hartree): -325.788109
Free energy at 298.15 K (Hartree): -325.825979
Heat capacity at 298.15 K (cal/mol K): 24.495
Atomization energy at 0 K (kcal/mol): -1512.8564280281
Atomization energy at 298.15 K (kcal/mol): -1522.9373601131
Atomization enthalpy at 298.15 K (kcal/mol): -1531.828535134
Atomization free energy at 298.15 K (kcal/mol): -1407.265488598