Molecule SMILES: OCC1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.1704, 1.25278, 0.99613
Dipole moment mu (Debye): 1.8949
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1217.1361
Zero-point vibrational energy (Hartree): 0.17242
Internal energy at 0 K (Hartree): -403.120518
Internal energy at 298.15 K (Hartree): -403.11216
Enthalpy at 298.15 K (Hartree): -403.111215
Free energy at 298.15 K (Hartree): -403.153502
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1908.6759275391
Atomization energy at 298.15 K (kcal/mol): -1921.20665476
Atomization enthalpy at 298.15 K (kcal/mol): -1932.467931274
Atomization free energy at 298.15 K (kcal/mol): -1773.1251984131