Molecule SMILES: ON=C1CCOC(=N)C1
Rotational constants A, B, C (GHz): 2.82446, 1.26379, 0.9215
Dipole moment mu (Debye): 2.9109
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1224.9515
Zero-point vibrational energy (Hartree): 0.136505
Internal energy at 0 K (Hartree): -455.123447
Internal energy at 298.15 K (Hartree): -455.115186
Enthalpy at 298.15 K (Hartree): -455.114242
Free energy at 298.15 K (Hartree): -455.156828
Heat capacity at 298.15 K (cal/mol K): 31.073
Atomization energy at 0 K (kcal/mol): -1625.576497207
Atomization energy at 298.15 K (kcal/mol): -1635.501179551
Atomization enthalpy at 298.15 K (kcal/mol): -1644.984095559
Atomization free energy at 298.15 K (kcal/mol): -1509.7672012211