Molecule SMILES: OCCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.72811, 0.82792, 0.70059
Dipole moment mu (Debye): 3.1274
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0433
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1638.7015
Zero-point vibrational energy (Hartree): 0.168671
Internal energy at 0 K (Hartree): -403.078266
Internal energy at 298.15 K (Hartree): -403.068043
Enthalpy at 298.15 K (Hartree): -403.067098
Free energy at 298.15 K (Hartree): -403.114198
Heat capacity at 298.15 K (cal/mol K): 37.012
Atomization energy at 0 K (kcal/mol): -1882.1624172711
Atomization energy at 298.15 K (kcal/mol): -1893.522840207
Atomization enthalpy at 298.15 K (kcal/mol): -1904.784116721
Atomization free energy at 298.15 K (kcal/mol): -1748.4615846771