Molecule SMILES: CC(C)Cc1ccno1
Rotational constants A, B, C (GHz): 4.00433, 0.90127, 0.86461
Dipole moment mu (Debye): 2.9771
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1435.745
Zero-point vibrational energy (Hartree): 0.170614
Internal energy at 0 K (Hartree): -403.160469
Internal energy at 298.15 K (Hartree): -403.151357
Enthalpy at 298.15 K (Hartree): -403.150413
Free energy at 298.15 K (Hartree): -403.195257
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1933.7455395981
Atomization energy at 298.15 K (kcal/mol): -1945.8031250331
Atomization enthalpy at 298.15 K (kcal/mol): -1957.065029056
Atomization free energy at 298.15 K (kcal/mol): -1799.3268367081