Molecule SMILES: O=CC1NC1CCC#C
Rotational constants A, B, C (GHz): 3.72508, 0.68629, 0.61001
Dipole moment mu (Debye): 3.0455
Isotropic polarizability alpha (Bohr^3): 80.25
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1765.4753
Zero-point vibrational energy (Hartree): 0.145242
Internal energy at 0 K (Hartree): -401.896039
Internal energy at 298.15 K (Hartree): -401.88643
Enthalpy at 298.15 K (Hartree): -401.885485
Free energy at 298.15 K (Hartree): -401.931712
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1768.155954642
Atomization energy at 298.15 K (kcal/mol): -1778.124562616
Atomization enthalpy at 298.15 K (kcal/mol): -1788.19984712
Atomization free energy at 298.15 K (kcal/mol): -1647.663558989