Molecule SMILES: C1C2C3CCC(CN12)O3
Rotational constants A, B, C (GHz): 2.61714, 1.92039, 1.66504
Dipole moment mu (Debye): 2.0134
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 924.0478
Zero-point vibrational energy (Hartree): 0.175519
Internal energy at 0 K (Hartree): -403.128374
Internal energy at 298.15 K (Hartree): -403.121689
Enthalpy at 298.15 K (Hartree): -403.120744
Free energy at 298.15 K (Hartree): -403.159061
Heat capacity at 298.15 K (cal/mol K): 28.397
Atomization energy at 0 K (kcal/mol): -1913.6056382431
Atomization energy at 298.15 K (kcal/mol): -1927.1861880211
Atomization enthalpy at 298.15 K (kcal/mol): -1938.447464535
Atomization free energy at 298.15 K (kcal/mol): -1776.6135209441