Molecule SMILES: CC(C)C12CN3C1CC23
Rotational constants A, B, C (GHz): 2.80349, 1.49558, 1.18501
Dipole moment mu (Debye): 2.0204
Isotropic polarizability alpha (Bohr^3): 85.52
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1142.4512
Zero-point vibrational energy (Hartree): 0.194111
Internal energy at 0 K (Hartree): -367.120906
Internal energy at 298.15 K (Hartree): -367.112375
Enthalpy at 298.15 K (Hartree): -367.111431
Free energy at 298.15 K (Hartree): -367.153932
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -2045.25263388
Atomization energy at 298.15 K (kcal/mol): -2059.4525350411
Atomization enthalpy at 298.15 K (kcal/mol): -2071.900431074
Atomization free energy at 298.15 K (kcal/mol): -1896.6133220321