Molecule SMILES: OC1(CCC1)C1CN1
Rotational constants A, B, C (GHz): 3.79439, 1.54343, 1.47199
Dipole moment mu (Debye): 2.7831
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 955.6263
Zero-point vibrational energy (Hartree): 0.16604
Internal energy at 0 K (Hartree): -365.022379
Internal energy at 298.15 K (Hartree): -365.014438
Enthalpy at 298.15 K (Hartree): -365.013494
Free energy at 298.15 K (Hartree): -365.054506
Heat capacity at 298.15 K (cal/mol K): 30.612
Atomization energy at 0 K (kcal/mol): -1750.9408727361
Atomization energy at 298.15 K (kcal/mol): -1762.8440909571
Atomization enthalpy at 298.15 K (kcal/mol): -1773.513626484
Atomization free energy at 298.15 K (kcal/mol): -1623.979486802