Molecule SMILES: CN1CC1C1=CCOC1
Rotational constants A, B, C (GHz): 3.58966, 1.07005, 0.90595
Dipole moment mu (Debye): 0.8306
Isotropic polarizability alpha (Bohr^3): 81.79
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1322.7136
Zero-point vibrational energy (Hartree): 0.170919
Internal energy at 0 K (Hartree): -403.110048
Internal energy at 298.15 K (Hartree): -403.101231
Enthalpy at 298.15 K (Hartree): -403.100287
Free energy at 298.15 K (Hartree): -403.144734
Heat capacity at 298.15 K (cal/mol K): 32.277
Atomization energy at 0 K (kcal/mol): -1902.105908309
Atomization energy at 298.15 K (kcal/mol): -1914.348608899
Atomization enthalpy at 298.15 K (kcal/mol): -1925.610512922
Atomization free energy at 298.15 K (kcal/mol): -1767.6231995011