Molecule SMILES: O=C1NCC1C#C
Rotational constants A, B, C (GHz): 4.64919, 2.28181, 1.66983
Dipole moment mu (Debye): 3.6291
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 713.3676
Zero-point vibrational energy (Hartree): 0.089611
Internal energy at 0 K (Hartree): -323.359336
Internal energy at 298.15 K (Hartree): -323.352647
Enthalpy at 298.15 K (Hartree): -323.351703
Free energy at 298.15 K (Hartree): -323.390098
Heat capacity at 298.15 K (cal/mol K): 23.899
Atomization energy at 0 K (kcal/mol): -1239.751333539
Atomization energy at 298.15 K (kcal/mol): -1246.219696311
Atomization enthalpy at 298.15 K (kcal/mol): -1252.738887312
Atomization free energy at 298.15 K (kcal/mol): -1161.173401541