Molecule SMILES: OCC1=CCC2NC12
Rotational constants A, B, C (GHz): 4.50364, 1.48107, 1.22475
Dipole moment mu (Debye): 1.8554
Isotropic polarizability alpha (Bohr^3): 69.59
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 990.6616
Zero-point vibrational energy (Hartree): 0.143671
Internal energy at 0 K (Hartree): -363.836595
Internal energy at 298.15 K (Hartree): -363.829339
Enthalpy at 298.15 K (Hartree): -363.828394
Free energy at 298.15 K (Hartree): -363.868148
Heat capacity at 298.15 K (cal/mol K): 27.836
Atomization energy at 0 K (kcal/mol): -1634.702360594
Atomization energy at 298.15 K (kcal/mol): -1645.258316992
Atomization enthalpy at 298.15 K (kcal/mol): -1654.741233
Atomization free energy at 298.15 K (kcal/mol): -1520.7517462661