Molecule SMILES: N=C1CC2C3OC2C3O1
Rotational constants A, B, C (GHz): 4.37595, 1.41998, 1.22251
Dipole moment mu (Debye): 1.0605
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 990.139
Zero-point vibrational energy (Hartree): 0.126154
Internal energy at 0 K (Hartree): -437.831644
Internal energy at 298.15 K (Hartree): -437.825112
Enthalpy at 298.15 K (Hartree): -437.824168
Free energy at 298.15 K (Hartree): -437.862964
Heat capacity at 298.15 K (cal/mol K): 26.25
Atomization energy at 0 K (kcal/mol): -1591.414279738
Atomization energy at 298.15 K (kcal/mol): -1601.535999908
Atomization enthalpy at 298.15 K (kcal/mol): -1610.425919911
Atomization free energy at 298.15 K (kcal/mol): -1481.305275508