Molecule SMILES: O=C1NCC1CC#C
Rotational constants A, B, C (GHz): 3.95008, 1.46294, 1.12456
Dipole moment mu (Debye): 3.8718
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1018.487
Zero-point vibrational energy (Hartree): 0.117933
Internal energy at 0 K (Hartree): -362.647339
Internal energy at 298.15 K (Hartree): -362.639269
Enthalpy at 298.15 K (Hartree): -362.638325
Free energy at 298.15 K (Hartree): -362.680435
Heat capacity at 298.15 K (cal/mol K): 28.781
Atomization energy at 0 K (kcal/mol): -1516.285137204
Atomization energy at 298.15 K (kcal/mol): -1524.553195788
Atomization enthalpy at 298.15 K (kcal/mol): -1532.850747295
Atomization free energy at 298.15 K (kcal/mol): -1416.673731035