Molecule SMILES: OC1C2C=CC1N1CC21
Rotational constants A, B, C (GHz): 2.94545, 1.81019, 1.62177
Dipole moment mu (Debye): 1.1449
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 899.923
Zero-point vibrational energy (Hartree): 0.150738
Internal energy at 0 K (Hartree): -401.902997
Internal energy at 298.15 K (Hartree): -401.896495
Enthalpy at 298.15 K (Hartree): -401.895551
Free energy at 298.15 K (Hartree): -401.933281
Heat capacity at 298.15 K (cal/mol K): 28.295
Atomization energy at 0 K (kcal/mol): -1772.5221622641
Atomization energy at 298.15 K (kcal/mol): -1784.4404407011
Atomization enthalpy at 298.15 K (kcal/mol): -1794.516352714
Atomization free energy at 298.15 K (kcal/mol): -1648.6481206101