Molecule SMILES: N=C1CCC2CCC2O1
Rotational constants A, B, C (GHz): 3.27708, 1.38463, 1.08899
Dipole moment mu (Debye): 3.4177
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1143.2854
Zero-point vibrational energy (Hartree): 0.173881
Internal energy at 0 K (Hartree): -403.163936
Internal energy at 298.15 K (Hartree): -403.156216
Enthalpy at 298.15 K (Hartree): -403.155272
Free energy at 298.15 K (Hartree): -403.196576
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1935.921113301
Atomization energy at 298.15 K (kcal/mol): -1948.852191264
Atomization enthalpy at 298.15 K (kcal/mol): -1960.114095287
Atomization free energy at 298.15 K (kcal/mol): -1800.154521079