Molecule SMILES: N#CCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.67313, 1.08179, 0.93637
Dipole moment mu (Debye): 3.1039
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1235.9122
Zero-point vibrational energy (Hartree): 0.13572
Internal energy at 0 K (Hartree): -417.967394
Internal energy at 298.15 K (Hartree): -417.958807
Enthalpy at 298.15 K (Hartree): -417.957862
Free energy at 298.15 K (Hartree): -418.001348
Heat capacity at 298.15 K (cal/mol K): 31.146
Atomization energy at 0 K (kcal/mol): -1664.327687993
Atomization energy at 298.15 K (kcal/mol): -1674.048429912
Atomization enthalpy at 298.15 K (kcal/mol): -1683.530718411
Atomization free energy at 298.15 K (kcal/mol): -1549.133978336