Molecule SMILES: N=C1OC2CC12C1CO1
Rotational constants A, B, C (GHz): 2.7946, 1.54047, 1.19461
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1039.9991
Zero-point vibrational energy (Hartree): 0.124
Internal energy at 0 K (Hartree): -437.825285
Internal energy at 298.15 K (Hartree): -437.817709
Enthalpy at 298.15 K (Hartree): -437.816765
Free energy at 298.15 K (Hartree): -437.857754
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1587.4239500071
Atomization energy at 298.15 K (kcal/mol): -1596.890550781
Atomization enthalpy at 298.15 K (kcal/mol): -1605.780470784
Atomization free energy at 298.15 K (kcal/mol): -1478.035953618