Molecule SMILES: OCC1NC1C#C
Rotational constants A, B, C (GHz): 5.11225, 1.71493, 1.44211
Dipole moment mu (Debye): 2.0081
Isotropic polarizability alpha (Bohr^3): 59.99
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 831.6174
Zero-point vibrational energy (Hartree): 0.11275
Internal energy at 0 K (Hartree): -324.504178
Internal energy at 298.15 K (Hartree): -324.496856
Enthalpy at 298.15 K (Hartree): -324.495912
Free energy at 298.15 K (Hartree): -324.535758
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1330.2983722031
Atomization energy at 298.15 K (kcal/mol): -1338.146627266
Atomization enthalpy at 298.15 K (kcal/mol): -1345.851810277
Atomization free energy at 298.15 K (kcal/mol): -1238.862780795