Molecule SMILES: OCC1=CCN2CC1C2
Rotational constants A, B, C (GHz): 3.52681, 1.21224, 1.05065
Dipole moment mu (Debye): 2.5364
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1192.4134
Zero-point vibrational energy (Hartree): 0.172912
Internal energy at 0 K (Hartree): -403.109952
Internal energy at 298.15 K (Hartree): -403.101972
Enthalpy at 298.15 K (Hartree): -403.101027
Free energy at 298.15 K (Hartree): -403.142495
Heat capacity at 298.15 K (cal/mol K): 31.378
Atomization energy at 0 K (kcal/mol): -1902.0456674451
Atomization energy at 298.15 K (kcal/mol): -1914.8135930681
Atomization enthalpy at 298.15 K (kcal/mol): -1926.074869582
Atomization free energy at 298.15 K (kcal/mol): -1766.21820685