Molecule SMILES: CN1C2C=CC1C2CO
Rotational constants A, B, C (GHz): 2.48663, 1.41299, 1.094
Dipole moment mu (Debye): 1.6599
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2013
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1174.3835
Zero-point vibrational energy (Hartree): 0.170512
Internal energy at 0 K (Hartree): -403.063013
Internal energy at 298.15 K (Hartree): -403.054424
Enthalpy at 298.15 K (Hartree): -403.05348
Free energy at 298.15 K (Hartree): -403.096766
Heat capacity at 298.15 K (cal/mol K): 33.305
Atomization energy at 0 K (kcal/mol): -1872.5910224941
Atomization energy at 298.15 K (kcal/mol): -1884.976795136
Atomization enthalpy at 298.15 K (kcal/mol): -1896.238699159
Atomization free energy at 298.15 K (kcal/mol): -1737.522847789