Molecule SMILES: CC(C)CC1NC1C#N
Rotational constants A, B, C (GHz): 3.0268, 0.8602, 0.73231
Dipole moment mu (Debye): 4.7051
Isotropic polarizability alpha (Bohr^3): 84.24
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1597.7777
Zero-point vibrational energy (Hartree): 0.181739
Internal energy at 0 K (Hartree): -383.26692
Internal energy at 298.15 K (Hartree): -383.256886
Enthalpy at 298.15 K (Hartree): -383.255942
Free energy at 298.15 K (Hartree): -383.302801
Heat capacity at 298.15 K (cal/mol K): 36.418
Atomization energy at 0 K (kcal/mol): -1988.2735616621
Atomization energy at 298.15 K (kcal/mol): -2000.6411365431
Atomization enthalpy at 298.15 K (kcal/mol): -2012.496036571
Atomization free energy at 298.15 K (kcal/mol): -1847.8031619761