Molecule SMILES: CC1C(C)C1N1CC1C
Rotational constants A, B, C (GHz): 2.54741, 1.16624, 0.96826
Dipole moment mu (Debye): 1.1479
Isotropic polarizability alpha (Bohr^3): 90.92
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1379.7694
Zero-point vibrational energy (Hartree): 0.215873
Internal energy at 0 K (Hartree): -368.374746
Internal energy at 298.15 K (Hartree): -368.364341
Enthalpy at 298.15 K (Hartree): -368.363396
Free energy at 298.15 K (Hartree): -368.410206
Heat capacity at 298.15 K (cal/mol K): 38.712
Atomization energy at 0 K (kcal/mol): -2204.1968985261
Atomization energy at 298.15 K (kcal/mol): -2218.9979533091
Atomization enthalpy at 298.15 K (kcal/mol): -2232.631213843
Atomization free energy at 298.15 K (kcal/mol): -2043.7139818121