Molecule SMILES: N#CC12CC1OC2
Rotational constants A, B, C (GHz): 6.27785, 2.16128, 1.86026
Dipole moment mu (Debye): 2.8514
Isotropic polarizability alpha (Bohr^3): 55.57
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 662.3342
Zero-point vibrational energy (Hartree): 0.090796
Internal energy at 0 K (Hartree): -323.341413
Internal energy at 298.15 K (Hartree): -323.335616
Enthalpy at 298.15 K (Hartree): -323.334672
Free energy at 298.15 K (Hartree): -323.370971
Heat capacity at 298.15 K (cal/mol K): 21.405
Atomization energy at 0 K (kcal/mol): -1228.504489732
Atomization energy at 298.15 K (kcal/mol): -1235.532590532
Atomization enthalpy at 298.15 K (kcal/mol): -1242.051781533
Atomization free energy at 298.15 K (kcal/mol): -1149.171036898