Molecule SMILES: CC1=C2C(O)CN2C=C1
Rotational constants A, B, C (GHz): 2.58923, 1.57067, 1.03152
Dipole moment mu (Debye): 2.688
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.1979
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1157.6676
Zero-point vibrational energy (Hartree): 0.148161
Internal energy at 0 K (Hartree): -401.94753
Internal energy at 298.15 K (Hartree): -401.938988
Enthalpy at 298.15 K (Hartree): -401.938044
Free energy at 298.15 K (Hartree): -401.981186
Heat capacity at 298.15 K (cal/mol K): 31.558
Atomization energy at 0 K (kcal/mol): -1800.467020561
Atomization energy at 298.15 K (kcal/mol): -1811.105180638
Atomization enthalpy at 298.15 K (kcal/mol): -1821.181092651
Atomization free energy at 298.15 K (kcal/mol): -1678.708939255