Molecule SMILES: C1C2CCC3OC3CN12
Rotational constants A, B, C (GHz): 2.88313, 1.60438, 1.18825
Dipole moment mu (Debye): 1.3377
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1069.3192
Zero-point vibrational energy (Hartree): 0.17374
Internal energy at 0 K (Hartree): -403.106504
Internal energy at 298.15 K (Hartree): -403.09917
Enthalpy at 298.15 K (Hartree): -403.098226
Free energy at 298.15 K (Hartree): -403.138035
Heat capacity at 298.15 K (cal/mol K): 29.975
Atomization energy at 0 K (kcal/mol): -1899.882016413
Atomization energy at 298.15 K (kcal/mol): -1913.0553128501
Atomization enthalpy at 298.15 K (kcal/mol): -1924.317216873
Atomization free energy at 298.15 K (kcal/mol): -1763.4195167101