Molecule SMILES: OCCN1CC1C#C
Rotational constants A, B, C (GHz): 4.53047, 1.13105, 1.00845
Dipole moment mu (Debye): 2.4201
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1164.7587
Zero-point vibrational energy (Hartree): 0.140683
Internal energy at 0 K (Hartree): -363.788124
Internal energy at 298.15 K (Hartree): -363.779623
Enthalpy at 298.15 K (Hartree): -363.778679
Free energy at 298.15 K (Hartree): -363.821521
Heat capacity at 298.15 K (cal/mol K): 31.139
Atomization energy at 0 K (kcal/mol): -1604.286371855
Atomization energy at 298.15 K (kcal/mol): -1614.061079548
Atomization enthalpy at 298.15 K (kcal/mol): -1623.544623065
Atomization free energy at 298.15 K (kcal/mol): -1491.492884123