Molecule SMILES: OCC1=C2CN3C(C1)C23
Rotational constants A, B, C (GHz): 3.35525, 1.52916, 1.21631
Dipole moment mu (Debye): 1.946
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1029.2922
Zero-point vibrational energy (Hartree): 0.147719
Internal energy at 0 K (Hartree): -401.81822
Internal energy at 298.15 K (Hartree): -401.810607
Enthalpy at 298.15 K (Hartree): -401.809663
Free energy at 298.15 K (Hartree): -401.85013
Heat capacity at 298.15 K (cal/mol K): 30.018
Atomization energy at 0 K (kcal/mol): -1719.323831771
Atomization energy at 298.15 K (kcal/mol): -1730.544947709
Atomization enthalpy at 298.15 K (kcal/mol): -1740.620859722
Atomization free energy at 298.15 K (kcal/mol): -1596.470119751