Molecule SMILES: C1C(CN1CCCO)O
Rotational constants A, B, C (GHz): 5.22269, 0.58164, 0.55568
Dipole moment mu (Debye): 2.6446
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1997.5014
Zero-point vibrational energy (Hartree): 0.193143
Internal energy at 0 K (Hartree): -441.444265
Internal energy at 298.15 K (Hartree): -441.434079
Enthalpy at 298.15 K (Hartree): -441.433135
Free energy at 298.15 K (Hartree): -441.480363
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -1974.811611085
Atomization energy at 298.15 K (kcal/mol): -1987.971729833
Atomization enthalpy at 298.15 K (kcal/mol): -2000.419625866
Atomization free energy at 298.15 K (kcal/mol): -1827.5879595411