Molecule SMILES: CC(C)(C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.6894, 1.2669, 1.26682
Dipole moment mu (Debye): 1.975
Isotropic polarizability alpha (Bohr^3): 88.14
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2847
Electronic spatial extent r2 (Bohr^2): 1198.8024
Zero-point vibrational energy (Hartree): 0.216875
Internal energy at 0 K (Hartree): -368.345105
Internal energy at 298.15 K (Hartree): -368.335646
Enthalpy at 298.15 K (Hartree): -368.334701
Free energy at 298.15 K (Hartree): -368.378905
Heat capacity at 298.15 K (cal/mol K): 37.367
Atomization energy at 0 K (kcal/mol): -2185.5969042571
Atomization energy at 298.15 K (kcal/mol): -2200.9915825541
Atomization enthalpy at 298.15 K (kcal/mol): -2214.624843088
Atomization free energy at 298.15 K (kcal/mol): -2024.0723226031