Molecule SMILES: C#CCc1ccoc1N
Rotational constants A, B, C (GHz): 3.3039, 1.25735, 0.95978
Dipole moment mu (Debye): 0.9955
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.1822
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1184.1691
Zero-point vibrational energy (Hartree): 0.123879
Internal energy at 0 K (Hartree): -400.740386
Internal energy at 298.15 K (Hartree): -400.731845
Enthalpy at 298.15 K (Hartree): -400.7309
Free energy at 298.15 K (Hartree): -400.773752
Heat capacity at 298.15 K (cal/mol K): 32.228
Atomization energy at 0 K (kcal/mol): -1670.824916179
Atomization energy at 298.15 K (kcal/mol): -1679.6865982771
Atomization enthalpy at 298.15 K (kcal/mol): -1688.575890771
Atomization free energy at 298.15 K (kcal/mol): -1562.255819035