Molecule SMILES: CN1CC1CCCCO
Rotational constants A, B, C (GHz): 4.46414, 0.5368, 0.50922
Dipole moment mu (Debye): 0.8271
Isotropic polarizability alpha (Bohr^3): 87.12
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 2204.1641
Zero-point vibrational energy (Hartree): 0.215787
Internal energy at 0 K (Hartree): -405.511759
Internal energy at 298.15 K (Hartree): -405.500784
Enthalpy at 298.15 K (Hartree): -405.499839
Free energy at 298.15 K (Hartree): -405.549009
Heat capacity at 298.15 K (cal/mol K): 39.17
Atomization energy at 0 K (kcal/mol): -2153.49793638
Atomization energy at 298.15 K (kcal/mol): -2167.9406835241
Atomization enthalpy at 298.15 K (kcal/mol): -2181.573944058
Atomization free energy at 298.15 K (kcal/mol): -1993.882237104