Molecule SMILES: CC(C)N1CC1(C)C#C
Rotational constants A, B, C (GHz): 2.7196, 1.0262, 0.99627
Dipole moment mu (Debye): 1.4517
Isotropic polarizability alpha (Bohr^3): 90.43
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1379.1151
Zero-point vibrational energy (Hartree): 0.190295
Internal energy at 0 K (Hartree): -367.157932
Internal energy at 298.15 K (Hartree): -367.147326
Enthalpy at 298.15 K (Hartree): -367.146382
Free energy at 298.15 K (Hartree): -367.192981
Heat capacity at 298.15 K (cal/mol K): 39.877
Atomization energy at 0 K (kcal/mol): -2068.486782114
Atomization energy at 298.15 K (kcal/mol): -2081.3846021001
Atomization enthalpy at 298.15 K (kcal/mol): -2093.832498133
Atomization free energy at 298.15 K (kcal/mol): -1921.116920973