Molecule SMILES: N#CCC1OC1C1CC1
Rotational constants A, B, C (GHz): 4.97748, 0.74745, 0.70098
Dipole moment mu (Debye): 5.2878
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1596.0375
Zero-point vibrational energy (Hartree): 0.146871
Internal energy at 0 K (Hartree): -401.926469
Internal energy at 298.15 K (Hartree): -401.917568
Enthalpy at 298.15 K (Hartree): -401.916624
Free energy at 298.15 K (Hartree): -401.961419
Heat capacity at 298.15 K (cal/mol K): 32.055
Atomization energy at 0 K (kcal/mol): -1787.251053512
Atomization energy at 298.15 K (kcal/mol): -1797.663937858
Atomization enthalpy at 298.15 K (kcal/mol): -1807.739849871
Atomization free energy at 298.15 K (kcal/mol): -1666.304968852