Molecule SMILES: CCC(C)C1=NC=CN1
Rotational constants A, B, C (GHz): 3.65786, 0.93737, 0.90163
Dipole moment mu (Debye): 3.3273
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1423.858
Zero-point vibrational energy (Hartree): 0.183614
Internal energy at 0 K (Hartree): -383.323309
Internal energy at 298.15 K (Hartree): -383.313859
Enthalpy at 298.15 K (Hartree): -383.312915
Free energy at 298.15 K (Hartree): -383.359097
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -2023.658166663
Atomization energy at 298.15 K (kcal/mol): -2036.3922068
Atomization enthalpy at 298.15 K (kcal/mol): -2048.247106828
Atomization free energy at 298.15 K (kcal/mol): -1883.1294086401