Molecule SMILES: O=C1CNCC(N1)C#C
Rotational constants A, B, C (GHz): 2.91884, 1.24631, 0.92051
Dipole moment mu (Debye): 3.7635
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1229.8123
Zero-point vibrational energy (Hartree): 0.137468
Internal energy at 0 K (Hartree): -418.00019
Internal energy at 298.15 K (Hartree): -417.991892
Enthalpy at 298.15 K (Hartree): -417.990947
Free energy at 298.15 K (Hartree): -418.033324
Heat capacity at 298.15 K (cal/mol K): 31.502
Atomization energy at 0 K (kcal/mol): -1684.907473157
Atomization energy at 298.15 K (kcal/mol): -1694.809565177
Atomization enthalpy at 298.15 K (kcal/mol): -1704.291853676
Atomization free energy at 298.15 K (kcal/mol): -1569.1992061201