Molecule SMILES: CC#CC1CC2(C)CN12
Rotational constants A, B, C (GHz): 5.11518, 0.81309, 0.77306
Dipole moment mu (Debye): 1.7319
Isotropic polarizability alpha (Bohr^3): 89.43
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1567.6956
Zero-point vibrational energy (Hartree): 0.169399
Internal energy at 0 K (Hartree): -365.951202
Internal energy at 298.15 K (Hartree): -365.941515
Enthalpy at 298.15 K (Hartree): -365.940571
Free energy at 298.15 K (Hartree): -365.986987
Heat capacity at 298.15 K (cal/mol K): 35.011
Atomization energy at 0 K (kcal/mol): -1939.1044664581
Atomization energy at 298.15 K (kcal/mol): -1950.8018617271
Atomization enthalpy at 298.15 K (kcal/mol): -1962.06376575
Atomization free energy at 298.15 K (kcal/mol): -1805.5674137131