Molecule SMILES: CC1C2N1CC2(C)C
Rotational constants A, B, C (GHz): 3.40021, 1.77584, 1.49464
Dipole moment mu (Debye): 1.6442
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 964.1598
Zero-point vibrational energy (Hartree): 0.188186
Internal energy at 0 K (Hartree): -329.086508
Internal energy at 298.15 K (Hartree): -329.078027
Enthalpy at 298.15 K (Hartree): -329.077083
Free energy at 298.15 K (Hartree): -329.118567
Heat capacity at 298.15 K (cal/mol K): 33.144
Atomization energy at 0 K (kcal/mol): -1927.515630246
Atomization energy at 298.15 K (kcal/mol): -1940.8577266041
Atomization enthalpy at 298.15 K (kcal/mol): -1952.713254141
Atomization free energy at 298.15 K (kcal/mol): -1787.3966356