Molecule SMILES: CC(C)n1cc(nn1)O
Rotational constants A, B, C (GHz): 3.75065, 0.99944, 0.95424
Dipole moment mu (Debye): 3.3015
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1308.4871
Zero-point vibrational energy (Hartree): 0.147701
Internal energy at 0 K (Hartree): -435.27591
Internal energy at 298.15 K (Hartree): -435.267052
Enthalpy at 298.15 K (Hartree): -435.266108
Free energy at 298.15 K (Hartree): -435.310012
Heat capacity at 298.15 K (cal/mol K): 32.724
Atomization energy at 0 K (kcal/mol): -1708.9774633791
Atomization energy at 298.15 K (kcal/mol): -1719.416075594
Atomization enthalpy at 298.15 K (kcal/mol): -1729.491987607
Atomization free energy at 298.15 K (kcal/mol): -1586.883037249