Molecule SMILES: O=C1C=CNCC2CC12
Rotational constants A, B, C (GHz): 2.44547, 1.74709, 1.19597
Dipole moment mu (Debye): 5.5626
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1049.3607
Zero-point vibrational energy (Hartree): 0.150845
Internal energy at 0 K (Hartree): -401.965911
Internal energy at 298.15 K (Hartree): -401.958333
Enthalpy at 298.15 K (Hartree): -401.957389
Free energy at 298.15 K (Hartree): -401.997823
Heat capacity at 298.15 K (cal/mol K): 29.956
Atomization energy at 0 K (kcal/mol): -1812.00126349
Atomization energy at 298.15 K (kcal/mol): -1823.244342243
Atomization enthalpy at 298.15 K (kcal/mol): -1833.320254256
Atomization free energy at 298.15 K (kcal/mol): -1689.148806488