Molecule SMILES: OCC1=CCC2CN2C1
Rotational constants A, B, C (GHz): 3.49202, 1.12354, 0.94838
Dipole moment mu (Debye): 1.0023
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1273.3064
Zero-point vibrational energy (Hartree): 0.172441
Internal energy at 0 K (Hartree): -403.125189
Internal energy at 298.15 K (Hartree): -403.116847
Enthalpy at 298.15 K (Hartree): -403.115903
Free energy at 298.15 K (Hartree): -403.158207
Heat capacity at 298.15 K (cal/mol K): 32.309
Atomization energy at 0 K (kcal/mol): -1911.607022078
Atomization energy at 298.15 K (kcal/mol): -1924.147789443
Atomization enthalpy at 298.15 K (kcal/mol): -1935.409693466
Atomization free energy at 298.15 K (kcal/mol): -1776.077628258