Molecule SMILES: CC1C2N1CC1CC21C
Rotational constants A, B, C (GHz): 2.85511, 1.36145, 1.15481
Dipole moment mu (Debye): 1.3661
Isotropic polarizability alpha (Bohr^3): 85.78
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1194.7695
Zero-point vibrational energy (Hartree): 0.194874
Internal energy at 0 K (Hartree): -367.188101
Internal energy at 298.15 K (Hartree): -367.179532
Enthalpy at 298.15 K (Hartree): -367.178588
Free energy at 298.15 K (Hartree): -367.220611
Heat capacity at 298.15 K (cal/mol K): 34.275
Atomization energy at 0 K (kcal/mol): -2087.418101135
Atomization energy at 298.15 K (kcal/mol): -2101.594156954
Atomization enthalpy at 298.15 K (kcal/mol): -2114.042052987
Atomization free energy at 298.15 K (kcal/mol): -1938.454994643