Molecule SMILES: CC1CC2(C)NC12C#C
Rotational constants A, B, C (GHz): 1.94019, 1.74013, 1.10331
Dipole moment mu (Debye): 1.5006
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1186.8142
Zero-point vibrational energy (Hartree): 0.169157
Internal energy at 0 K (Hartree): -365.951472
Internal energy at 298.15 K (Hartree): -365.942108
Enthalpy at 298.15 K (Hartree): -365.941164
Free energy at 298.15 K (Hartree): -365.984992
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1939.2738938881
Atomization energy at 298.15 K (kcal/mol): -1951.1739745641
Atomization enthalpy at 298.15 K (kcal/mol): -1962.435878587
Atomization free energy at 298.15 K (kcal/mol): -1804.315533258