Molecule SMILES: O=C1C2C=CC1N1CC21
Rotational constants A, B, C (GHz): 2.52678, 2.19197, 1.75197
Dipole moment mu (Debye): 1.921
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 839.9757
Zero-point vibrational energy (Hartree): 0.126763
Internal energy at 0 K (Hartree): -400.726015
Internal energy at 298.15 K (Hartree): -400.719758
Enthalpy at 298.15 K (Hartree): -400.718814
Free energy at 298.15 K (Hartree): -400.756292
Heat capacity at 298.15 K (cal/mol K): 26.215
Atomization energy at 0 K (kcal/mol): -1661.8069843401
Atomization energy at 298.15 K (kcal/mol): -1672.1018969941
Atomization enthalpy at 298.15 K (kcal/mol): -1680.991816997
Atomization free energy at 298.15 K (kcal/mol): -1551.299511895