Molecule SMILES: CCC1CN2CC2C1O
Rotational constants A, B, C (GHz): 2.90896, 1.24354, 1.00258
Dipole moment mu (Debye): 2.2475
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1270.8886
Zero-point vibrational energy (Hartree): 0.195194
Internal energy at 0 K (Hartree): -404.326804
Internal energy at 298.15 K (Hartree): -404.317839
Enthalpy at 298.15 K (Hartree): -404.316895
Free energy at 298.15 K (Hartree): -404.360495
Heat capacity at 298.15 K (cal/mol K): 34.664
Atomization energy at 0 K (kcal/mol): -2037.779629199
Atomization energy at 298.15 K (kcal/mol): -2051.7065639451
Atomization enthalpy at 298.15 K (kcal/mol): -2064.154459978
Atomization free energy at 298.15 K (kcal/mol): -1889.3015871641