Molecule SMILES: OCC1NC1C(O)C#C
Rotational constants A, B, C (GHz): 3.57022, 0.86592, 0.76518
Dipole moment mu (Debye): 3.153
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1477.0637
Zero-point vibrational energy (Hartree): 0.145484
Internal energy at 0 K (Hartree): -439.003127
Internal energy at 298.15 K (Hartree): -438.993134
Enthalpy at 298.15 K (Hartree): -438.99219
Free energy at 298.15 K (Hartree): -439.039125
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1698.6787856711
Atomization energy at 298.15 K (kcal/mol): -1708.4058026801
Atomization enthalpy at 298.15 K (kcal/mol): -1718.481714693
Atomization free energy at 298.15 K (kcal/mol): -1578.1343067711