Molecule SMILES: CCCN1C2CC1C2O
Rotational constants A, B, C (GHz): 3.03662, 1.01641, 0.86118
Dipole moment mu (Debye): 2.0668
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.1994
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1448.316
Zero-point vibrational energy (Hartree): 0.193191
Internal energy at 0 K (Hartree): -404.263486
Internal energy at 298.15 K (Hartree): -404.254089
Enthalpy at 298.15 K (Hartree): -404.253145
Free energy at 298.15 K (Hartree): -404.298292
Heat capacity at 298.15 K (cal/mol K): 35.556
Atomization energy at 0 K (kcal/mol): -1998.047014337
Atomization energy at 298.15 K (kcal/mol): -2011.7028651951
Atomization enthalpy at 298.15 K (kcal/mol): -2024.150761228
Atomization free energy at 298.15 K (kcal/mol): -1850.268644837