Molecule SMILES: CC(C)Cc1cnno1
Rotational constants A, B, C (GHz): 4.15483, 0.92556, 0.82315
Dipole moment mu (Debye): 4.161
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2669
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1424.6241
Zero-point vibrational energy (Hartree): 0.158243
Internal energy at 0 K (Hartree): -419.201526
Internal energy at 298.15 K (Hartree): -419.19249
Enthalpy at 298.15 K (Hartree): -419.191546
Free energy at 298.15 K (Hartree): -419.23622
Heat capacity at 298.15 K (cal/mol K): 32.908
Atomization energy at 0 K (kcal/mol): -1810.9050052671
Atomization energy at 298.15 K (kcal/mol): -1822.1211011331
Atomization enthalpy at 298.15 K (kcal/mol): -1832.7900091511
Atomization free energy at 298.15 K (kcal/mol): -1682.8046904981