Molecule SMILES: CC1CN1CCCO
Rotational constants A, B, C (GHz): 5.72866, 0.78158, 0.73112
Dipole moment mu (Debye): 2.2903
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1580.648
Zero-point vibrational energy (Hartree): 0.18726
Internal energy at 0 K (Hartree): -366.225767
Internal energy at 298.15 K (Hartree): -366.216053
Enthalpy at 298.15 K (Hartree): -366.215109
Free energy at 298.15 K (Hartree): -366.260994
Heat capacity at 298.15 K (cal/mol K): 34.4
Atomization energy at 0 K (kcal/mol): -1878.226053314
Atomization energy at 298.15 K (kcal/mol): -1890.793803566
Atomization enthalpy at 298.15 K (kcal/mol): -1902.649331103
Atomization free energy at 298.15 K (kcal/mol): -1739.838983508