Molecule SMILES: OCC1(NC1C=O)C#C
Rotational constants A, B, C (GHz): 2.35295, 1.14641, 0.9135
Dipole moment mu (Debye): 2.3439
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0455
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1282.9145
Zero-point vibrational energy (Hartree): 0.121354
Internal energy at 0 K (Hartree): -437.820256
Internal energy at 298.15 K (Hartree): -437.810836
Enthalpy at 298.15 K (Hartree): -437.809892
Free energy at 298.15 K (Hartree): -437.855107
Heat capacity at 298.15 K (cal/mol K): 33.691
Atomization energy at 0 K (kcal/mol): -1584.268207246
Atomization energy at 298.15 K (kcal/mol): -1592.577681424
Atomization enthalpy at 298.15 K (kcal/mol): -1601.467601427
Atomization free energy at 298.15 K (kcal/mol): -1476.374937295