Molecule SMILES: OCC1=CCC2(CN2)C1
Rotational constants A, B, C (GHz): 4.55105, 0.91097, 0.8207
Dipole moment mu (Debye): 1.1282
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1426.8129
Zero-point vibrational energy (Hartree): 0.171176
Internal energy at 0 K (Hartree): -403.128196
Internal energy at 298.15 K (Hartree): -403.119293
Enthalpy at 298.15 K (Hartree): -403.118349
Free energy at 298.15 K (Hartree): -403.162411
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -1913.4939416411
Atomization energy at 298.15 K (kcal/mol): -1925.6826764571
Atomization enthalpy at 298.15 K (kcal/mol): -1936.94458048
Atomization free energy at 298.15 K (kcal/mol): -1778.7156760941