Molecule SMILES: CN1C2CCC1C21CO1
Rotational constants A, B, C (GHz): 2.27315, 1.94184, 1.36828
Dipole moment mu (Debye): 1.4896
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1021.1784
Zero-point vibrational energy (Hartree): 0.172006
Internal energy at 0 K (Hartree): -403.090023
Internal energy at 298.15 K (Hartree): -403.082226
Enthalpy at 298.15 K (Hartree): -403.081282
Free energy at 298.15 K (Hartree): -403.121835
Heat capacity at 298.15 K (cal/mol K): 31.27
Atomization energy at 0 K (kcal/mol): -1889.540040584
Atomization energy at 298.15 K (kcal/mol): -1902.4228003541
Atomization enthalpy at 298.15 K (kcal/mol): -1913.684704377
Atomization free energy at 298.15 K (kcal/mol): -1753.25387091