Molecule SMILES: O=C1NCCC1C#C
Rotational constants A, B, C (GHz): 2.84136, 2.06593, 1.45358
Dipole moment mu (Debye): 3.8538
Isotropic polarizability alpha (Bohr^3): 66.85
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2592
Electronic spatial extent r2 (Bohr^2): 876.7411
Zero-point vibrational energy (Hartree): 0.119882
Internal energy at 0 K (Hartree): -362.674064
Internal energy at 298.15 K (Hartree): -362.666629
Enthalpy at 298.15 K (Hartree): -362.665685
Free energy at 298.15 K (Hartree): -362.705932
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1533.055315229
Atomization energy at 298.15 K (kcal/mol): -1541.721842028
Atomization enthalpy at 298.15 K (kcal/mol): -1550.019393535
Atomization free energy at 298.15 K (kcal/mol): -1432.673328008