Molecule SMILES: CC#CCC(C)N1CC1
Rotational constants A, B, C (GHz): 2.59956, 0.93915, 0.72538
Dipole moment mu (Debye): 1.0959
Isotropic polarizability alpha (Bohr^3): 91.38
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 1632.8817
Zero-point vibrational energy (Hartree): 0.191671
Internal energy at 0 K (Hartree): -367.163562
Internal energy at 298.15 K (Hartree): -367.15274
Enthalpy at 298.15 K (Hartree): -367.151796
Free energy at 298.15 K (Hartree): -367.201975
Heat capacity at 298.15 K (cal/mol K): 38.122
Atomization energy at 0 K (kcal/mol): -2072.0196577841
Atomization energy at 298.15 K (kcal/mol): -2084.7819358261
Atomization enthalpy at 298.15 K (kcal/mol): -2097.229831859
Atomization free energy at 298.15 K (kcal/mol): -1926.7607369191