Molecule SMILES: O=C1CCC(CC#C)N1
Rotational constants A, B, C (GHz): 2.98944, 1.10781, 0.88077
Dipole moment mu (Debye): 3.7315
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1310.0034
Zero-point vibrational energy (Hartree): 0.147996
Internal energy at 0 K (Hartree): -401.968808
Internal energy at 298.15 K (Hartree): -401.960089
Enthalpy at 298.15 K (Hartree): -401.959145
Free energy at 298.15 K (Hartree): -402.002827
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1813.8191570631
Atomization energy at 298.15 K (kcal/mol): -1824.3462480471
Atomization enthalpy at 298.15 K (kcal/mol): -1834.42216006
Atomization free energy at 298.15 K (kcal/mol): -1692.2888615241