Molecule SMILES: OC1CN2C3CCC1C23
Rotational constants A, B, C (GHz): 2.72293, 1.79808, 1.46224
Dipole moment mu (Debye): 0.7699
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 968.0212
Zero-point vibrational energy (Hartree): 0.174679
Internal energy at 0 K (Hartree): -403.137396
Internal energy at 298.15 K (Hartree): -403.130211
Enthalpy at 298.15 K (Hartree): -403.129267
Free energy at 298.15 K (Hartree): -403.168793
Heat capacity at 298.15 K (cal/mol K): 29.693
Atomization energy at 0 K (kcal/mol): -1919.267024441
Atomization energy at 298.15 K (kcal/mol): -1932.533819719
Atomization enthalpy at 298.15 K (kcal/mol): -1943.795723742
Atomization free energy at 298.15 K (kcal/mol): -1782.720438532