Molecule SMILES: N#CC1CC(O1)C1CC1
Rotational constants A, B, C (GHz): 5.45781, 0.80309, 0.77119
Dipole moment mu (Debye): 4.6494
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1484.9914
Zero-point vibrational energy (Hartree): 0.147867
Internal energy at 0 K (Hartree): -401.927298
Internal energy at 298.15 K (Hartree): -401.918815
Enthalpy at 298.15 K (Hartree): -401.917871
Free energy at 298.15 K (Hartree): -401.961502
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1787.771258473
Atomization energy at 298.15 K (kcal/mol): -1798.446441581
Atomization enthalpy at 298.15 K (kcal/mol): -1808.522353594
Atomization free energy at 298.15 K (kcal/mol): -1666.357052099