Molecule SMILES: C#CCOCCN1CC1
Rotational constants A, B, C (GHz): 4.75066, 0.61089, 0.58398
Dipole moment mu (Debye): 1.0267
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1921.7183
Zero-point vibrational energy (Hartree): 0.168569
Internal energy at 0 K (Hartree): -403.061078
Internal energy at 298.15 K (Hartree): -403.051104
Enthalpy at 298.15 K (Hartree): -403.05016
Free energy at 298.15 K (Hartree): -403.097586
Heat capacity at 298.15 K (cal/mol K): 35.359
Atomization energy at 0 K (kcal/mol): -1871.3767925791
Atomization energy at 298.15 K (kcal/mol): -1882.893465256
Atomization enthalpy at 298.15 K (kcal/mol): -1894.155369279
Atomization free energy at 298.15 K (kcal/mol): -1738.037405169