Molecule SMILES: O=C1NCC1CCC#C
Rotational constants A, B, C (GHz): 3.79683, 0.82321, 0.71974
Dipole moment mu (Debye): 3.7593
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2788
Electronic spatial extent r2 (Bohr^2): 1542.4276
Zero-point vibrational energy (Hartree): 0.146663
Internal energy at 0 K (Hartree): -401.939396
Internal energy at 298.15 K (Hartree): -401.930084
Enthalpy at 298.15 K (Hartree): -401.92914
Free energy at 298.15 K (Hartree): -401.974341
Heat capacity at 298.15 K (cal/mol K): 33.557
Atomization energy at 0 K (kcal/mol): -1795.362862355
Atomization energy at 298.15 K (kcal/mol): -1805.5178405021
Atomization enthalpy at 298.15 K (kcal/mol): -1815.593752515
Atomization free energy at 298.15 K (kcal/mol): -1674.41364015