Molecule SMILES: ON=C1CC(C1)OC=N
Rotational constants A, B, C (GHz): 7.46458, 0.65677, 0.62435
Dipole moment mu (Debye): 2.9608
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0045
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1710.6538
Zero-point vibrational energy (Hartree): 0.133935
Internal energy at 0 K (Hartree): -455.083133
Internal energy at 298.15 K (Hartree): -455.073969
Enthalpy at 298.15 K (Hartree): -455.073025
Free energy at 298.15 K (Hartree): -455.118568
Heat capacity at 298.15 K (cal/mol K): 32.544
Atomization energy at 0 K (kcal/mol): -1600.279099381
Atomization energy at 298.15 K (kcal/mol): -1609.637141098
Atomization enthalpy at 298.15 K (kcal/mol): -1619.120057106
Atomization free energy at 298.15 K (kcal/mol): -1485.758706881