Molecule SMILES: N=C1CC2(CCC2)CO1
Rotational constants A, B, C (GHz): 3.6433, 1.16263, 1.06167
Dipole moment mu (Debye): 3.2518
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 1204.169
Zero-point vibrational energy (Hartree): 0.172961
Internal energy at 0 K (Hartree): -403.163598
Internal energy at 298.15 K (Hartree): -403.15564
Enthalpy at 298.15 K (Hartree): -403.154696
Free energy at 298.15 K (Hartree): -403.196324
Heat capacity at 298.15 K (cal/mol K): 31.11
Atomization energy at 0 K (kcal/mol): -1935.709015259
Atomization energy at 298.15 K (kcal/mol): -1948.4907460801
Atomization enthalpy at 298.15 K (kcal/mol): -1959.752650103
Atomization free energy at 298.15 K (kcal/mol): -1799.996388811