Molecule SMILES: O=C1CCNC1C#C
Rotational constants A, B, C (GHz): 2.78851, 2.07009, 1.46704
Dipole moment mu (Debye): 2.2769
Isotropic polarizability alpha (Bohr^3): 66.51
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 875.7848
Zero-point vibrational energy (Hartree): 0.118817
Internal energy at 0 K (Hartree): -362.638567
Internal energy at 298.15 K (Hartree): -362.631066
Enthalpy at 298.15 K (Hartree): -362.630122
Free energy at 298.15 K (Hartree): -362.670718
Heat capacity at 298.15 K (cal/mol K): 27.84
Atomization energy at 0 K (kcal/mol): -1510.7806282561
Atomization energy at 298.15 K (kcal/mol): -1519.405739461
Atomization enthalpy at 298.15 K (kcal/mol): -1527.703290968
Atomization free energy at 298.15 K (kcal/mol): -1410.576226082