Molecule SMILES: OCCC12CC3CC1N23
Rotational constants A, B, C (GHz): 4.8265, 0.92798, 0.87525
Dipole moment mu (Debye): 1.682
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1368.4337
Zero-point vibrational energy (Hartree): 0.171957
Internal energy at 0 K (Hartree): -403.086708
Internal energy at 298.15 K (Hartree): -403.078391
Enthalpy at 298.15 K (Hartree): -403.077447
Free energy at 298.15 K (Hartree): -403.12016
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1887.4598482491
Atomization energy at 298.15 K (kcal/mol): -1900.016303339
Atomization enthalpy at 298.15 K (kcal/mol): -1911.278207362
Atomization free energy at 298.15 K (kcal/mol): -1752.202793335