Molecule SMILES: CC1NC11C2CC1(C)C2
Rotational constants A, B, C (GHz): 2.73835, 1.3483, 1.22348
Dipole moment mu (Debye): 1.6261
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1178.1039
Zero-point vibrational energy (Hartree): 0.194117
Internal energy at 0 K (Hartree): -367.144954
Internal energy at 298.15 K (Hartree): -367.136131
Enthalpy at 298.15 K (Hartree): -367.135187
Free energy at 298.15 K (Hartree): -367.177895
Heat capacity at 298.15 K (cal/mol K): 34.84
Atomization energy at 0 K (kcal/mol): -2060.342970312
Atomization energy at 298.15 K (kcal/mol): -2074.359638845
Atomization enthalpy at 298.15 K (kcal/mol): -2086.807534878
Atomization free energy at 298.15 K (kcal/mol): -1911.650320199