Molecule SMILES: C1OC1C1C2C=CCN12
Rotational constants A, B, C (GHz): 3.49188, 1.22931, 1.19054
Dipole moment mu (Debye): 2.5604
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1110.8145
Zero-point vibrational energy (Hartree): 0.148675
Internal energy at 0 K (Hartree): -401.894104
Internal energy at 298.15 K (Hartree): -401.886641
Enthalpy at 298.15 K (Hartree): -401.885696
Free energy at 298.15 K (Hartree): -401.926655
Heat capacity at 298.15 K (cal/mol K): 28.907
Atomization energy at 0 K (kcal/mol): -1766.9417247271
Atomization energy at 298.15 K (kcal/mol): -1778.256967015
Atomization enthalpy at 298.15 K (kcal/mol): -1788.332251519
Atomization free energy at 298.15 K (kcal/mol): -1644.4902459761