Molecule SMILES: CC(C)Cc1cnoc1
Rotational constants A, B, C (GHz): 4.03741, 0.85798, 0.81778
Dipole moment mu (Debye): 3.2504
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1482.7455
Zero-point vibrational energy (Hartree): 0.170641
Internal energy at 0 K (Hartree): -403.154599
Internal energy at 298.15 K (Hartree): -403.145494
Enthalpy at 298.15 K (Hartree): -403.14455
Free energy at 298.15 K (Hartree): -403.189416
Heat capacity at 298.15 K (cal/mol K): 33.392
Atomization energy at 0 K (kcal/mol): -1930.0620617681
Atomization energy at 298.15 K (kcal/mol): -1942.1240397661
Atomization enthalpy at 298.15 K (kcal/mol): -1953.385943789
Atomization free energy at 298.15 K (kcal/mol): -1795.6615566391