Molecule SMILES: CC#CC1(C)C2CCN12
Rotational constants A, B, C (GHz): 2.50946, 1.22935, 0.9508
Dipole moment mu (Debye): 1.8609
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1332.1535
Zero-point vibrational energy (Hartree): 0.169513
Internal energy at 0 K (Hartree): -365.949046
Internal energy at 298.15 K (Hartree): -365.939449
Enthalpy at 298.15 K (Hartree): -365.938505
Free energy at 298.15 K (Hartree): -365.984613
Heat capacity at 298.15 K (cal/mol K): 34.943
Atomization energy at 0 K (kcal/mol): -1937.7515570541
Atomization energy at 298.15 K (kcal/mol): -1949.5054281331
Atomization enthalpy at 298.15 K (kcal/mol): -1960.767332156
Atomization free energy at 298.15 K (kcal/mol): -1804.0777073471