Molecule SMILES: OCC1CC2NC2C1
Rotational constants A, B, C (GHz): 3.85833, 1.50712, 1.40586
Dipole moment mu (Debye): 2.9178
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 963.3227
Zero-point vibrational energy (Hartree): 0.167633
Internal energy at 0 K (Hartree): -365.044548
Internal energy at 298.15 K (Hartree): -365.03691
Enthalpy at 298.15 K (Hartree): -365.035966
Free energy at 298.15 K (Hartree): -365.076493
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1764.8521197571
Atomization energy at 298.15 K (kcal/mol): -1776.945473205
Atomization enthalpy at 298.15 K (kcal/mol): -1787.615008732
Atomization free energy at 298.15 K (kcal/mol): -1637.7765271851