Molecule SMILES: N#CC1OC1C1CCC1
Rotational constants A, B, C (GHz): 3.10325, 1.03964, 0.87946
Dipole moment mu (Debye): 3.7555
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2922
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1338.4055
Zero-point vibrational energy (Hartree): 0.147702
Internal energy at 0 K (Hartree): -401.925638
Internal energy at 298.15 K (Hartree): -401.917199
Enthalpy at 298.15 K (Hartree): -401.916255
Free energy at 298.15 K (Hartree): -401.959619
Heat capacity at 298.15 K (cal/mol K): 30.903
Atomization energy at 0 K (kcal/mol): -1786.729593533
Atomization energy at 298.15 K (kcal/mol): -1797.432387037
Atomization enthalpy at 298.15 K (kcal/mol): -1807.50829905
Atomization free energy at 298.15 K (kcal/mol): -1665.175452652