Molecule SMILES: CC1(C)C2CN2C11CC1
Rotational constants A, B, C (GHz): 2.0372, 1.85184, 1.43538
Dipole moment mu (Debye): 1.5405
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3127
Electronic spatial extent r2 (Bohr^2): 1071.2968
Zero-point vibrational energy (Hartree): 0.193222
Internal energy at 0 K (Hartree): -367.158917
Internal energy at 298.15 K (Hartree): -367.150054
Enthalpy at 298.15 K (Hartree): -367.14911
Free energy at 298.15 K (Hartree): -367.191511
Heat capacity at 298.15 K (cal/mol K): 35.616
Atomization energy at 0 K (kcal/mol): -2069.104878479
Atomization energy at 298.15 K (kcal/mol): -2083.0964466521
Atomization enthalpy at 298.15 K (kcal/mol): -2095.544342685
Atomization free energy at 298.15 K (kcal/mol): -1920.1944827431