Molecule SMILES: CC1C2C3CC1C1C3N21
Rotational constants A, B, C (GHz): 3.22988, 1.82487, 1.68848
Dipole moment mu (Debye): 1.7784
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 908.7902
Zero-point vibrational energy (Hartree): 0.175088
Internal energy at 0 K (Hartree): -365.98494
Internal energy at 298.15 K (Hartree): -365.978509
Enthalpy at 298.15 K (Hartree): -365.977565
Free energy at 298.15 K (Hartree): -366.015336
Heat capacity at 298.15 K (cal/mol K): 27.843
Atomization energy at 0 K (kcal/mol): -1960.2753651001
Atomization energy at 298.15 K (kcal/mol): -1974.0159296731
Atomization enthalpy at 298.15 K (kcal/mol): -1985.277833696
Atomization free energy at 298.15 K (kcal/mol): -1823.3566663541