Molecule SMILES: O=C1NC(CCO1)C#C
Rotational constants A, B, C (GHz): 2.79854, 1.33588, 1.09748
Dipole moment mu (Debye): 5.0058
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1114.1255
Zero-point vibrational energy (Hartree): 0.125255
Internal energy at 0 K (Hartree): -437.897133
Internal energy at 298.15 K (Hartree): -437.889001
Enthalpy at 298.15 K (Hartree): -437.888057
Free energy at 298.15 K (Hartree): -437.930382
Heat capacity at 298.15 K (cal/mol K): 30.379
Atomization energy at 0 K (kcal/mol): -1632.509216639
Atomization energy at 298.15 K (kcal/mol): -1641.626922409
Atomization enthalpy at 298.15 K (kcal/mol): -1650.516842412
Atomization free energy at 298.15 K (kcal/mol): -1523.6106772701