Molecule SMILES: N#CC#CC1CO1
Rotational constants A, B, C (GHz): 16.52703, 1.03901, 1.03256
Dipole moment mu (Debye): 4.5482
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1036.4911
Zero-point vibrational energy (Hartree): 0.066378
Internal energy at 0 K (Hartree): -322.130736
Internal energy at 298.15 K (Hartree): -322.124301
Enthalpy at 298.15 K (Hartree): -322.123357
Free energy at 298.15 K (Hartree): -322.1615
Heat capacity at 298.15 K (cal/mol K): 21.695
Atomization energy at 0 K (kcal/mol): -1096.645396053
Atomization energy at 298.15 K (kcal/mol): -1101.496040623
Atomization enthalpy at 298.15 K (kcal/mol): -1106.829239614
Atomization free energy at 298.15 K (kcal/mol): -1031.439680845