Molecule SMILES: N#CCC1(CO1)C1CC1
Rotational constants A, B, C (GHz): 2.52134, 1.25179, 0.99632
Dipole moment mu (Debye): 2.3518
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2844
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1226.3819
Zero-point vibrational energy (Hartree): 0.146935
Internal energy at 0 K (Hartree): -401.930092
Internal energy at 298.15 K (Hartree): -401.92138
Enthalpy at 298.15 K (Hartree): -401.920436
Free energy at 298.15 K (Hartree): -401.964157
Heat capacity at 298.15 K (cal/mol K): 32.165
Atomization energy at 0 K (kcal/mol): -1789.524518619
Atomization energy at 298.15 K (kcal/mol): -1800.056002166
Atomization enthalpy at 298.15 K (kcal/mol): -1810.131914179
Atomization free energy at 298.15 K (kcal/mol): -1668.023088494