Molecule SMILES: CC(C)C1NC1C1CN1
Rotational constants A, B, C (GHz): 2.87871, 1.01458, 0.9514
Dipole moment mu (Debye): 2.659
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1408.2009
Zero-point vibrational energy (Hartree): 0.206245
Internal energy at 0 K (Hartree): -384.425098
Internal energy at 298.15 K (Hartree): -384.415282
Enthalpy at 298.15 K (Hartree): -384.414338
Free energy at 298.15 K (Hartree): -384.460032
Heat capacity at 298.15 K (cal/mol K): 36.781
Atomization energy at 0 K (kcal/mol): -2087.18906035
Atomization energy at 298.15 K (kcal/mol): -2101.4705376811
Atomization enthalpy at 298.15 K (kcal/mol): -2114.511429719
Atomization free energy at 298.15 K (kcal/mol): -1932.753447869