Molecule SMILES: O=C1CCNC(C1)C#C
Rotational constants A, B, C (GHz): 2.24737, 1.51024, 1.20713
Dipole moment mu (Debye): 2.9616
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1100.8451
Zero-point vibrational energy (Hartree): 0.148441
Internal energy at 0 K (Hartree): -401.935175
Internal energy at 298.15 K (Hartree): -401.926823
Enthalpy at 298.15 K (Hartree): -401.925879
Free energy at 298.15 K (Hartree): -401.968262
Heat capacity at 298.15 K (cal/mol K): 32.065
Atomization energy at 0 K (kcal/mol): -1792.714146866
Atomization energy at 298.15 K (kcal/mol): -1803.471533653
Atomization enthalpy at 298.15 K (kcal/mol): -1813.547445666
Atomization free energy at 298.15 K (kcal/mol): -1670.599012939