Molecule SMILES: N#CCC1C2COCC12
Rotational constants A, B, C (GHz): 3.36324, 1.11983, 1.06956
Dipole moment mu (Debye): 4.4911
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 1182.0213
Zero-point vibrational energy (Hartree): 0.149613
Internal energy at 0 K (Hartree): -401.954062
Internal energy at 298.15 K (Hartree): -401.94616
Enthalpy at 298.15 K (Hartree): -401.945216
Free energy at 298.15 K (Hartree): -401.987137
Heat capacity at 298.15 K (cal/mol K): 29.674
Atomization energy at 0 K (kcal/mol): -1804.5659093491
Atomization energy at 298.15 K (kcal/mol): -1815.6056751861
Atomization enthalpy at 298.15 K (kcal/mol): -1825.681587199
Atomization free energy at 298.15 K (kcal/mol): -1682.4432453141