Molecule SMILES: CC(C)C1C2C3C1CN23
Rotational constants A, B, C (GHz): 3.53707, 1.20164, 1.03495
Dipole moment mu (Debye): 1.8347
Isotropic polarizability alpha (Bohr^3): 84.81
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1247.7719
Zero-point vibrational energy (Hartree): 0.194663
Internal energy at 0 K (Hartree): -367.148703
Internal energy at 298.15 K (Hartree): -367.140224
Enthalpy at 298.15 K (Hartree): -367.13928
Free energy at 298.15 K (Hartree): -367.181689
Heat capacity at 298.15 K (cal/mol K): 33.448
Atomization energy at 0 K (kcal/mol): -2062.6955015531
Atomization energy at 298.15 K (kcal/mol): -2076.9280331821
Atomization enthalpy at 298.15 K (kcal/mol): -2089.375929215
Atomization free energy at 298.15 K (kcal/mol): -1914.0310893451