Molecule SMILES: O=CC(CC#C)N1CC1
Rotational constants A, B, C (GHz): 1.84351, 1.47456, 0.8624
Dipole moment mu (Debye): 2.7237
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1312.7207
Zero-point vibrational energy (Hartree): 0.144252
Internal energy at 0 K (Hartree): -401.884677
Internal energy at 298.15 K (Hartree): -401.875114
Enthalpy at 298.15 K (Hartree): -401.874169
Free energy at 298.15 K (Hartree): -401.919868
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1761.0261973841
Atomization energy at 298.15 K (kcal/mol): -1771.0236707721
Atomization enthalpy at 298.15 K (kcal/mol): -1781.098955276
Atomization free energy at 298.15 K (kcal/mol): -1640.231342393