Molecule SMILES: CN1C(C)(C)C1(C)CO
Rotational constants A, B, C (GHz): 2.0577, 1.32017, 1.1666
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1273.4287
Zero-point vibrational energy (Hartree): 0.21429
Internal energy at 0 K (Hartree): -405.523149
Internal energy at 298.15 K (Hartree): -405.511881
Enthalpy at 298.15 K (Hartree): -405.510937
Free energy at 298.15 K (Hartree): -405.558817
Heat capacity at 298.15 K (cal/mol K): 41.847
Atomization energy at 0 K (kcal/mol): -2160.64526389
Atomization energy at 298.15 K (kcal/mol): -2174.9041508971
Atomization enthalpy at 298.15 K (kcal/mol): -2188.53803894
Atomization free energy at 298.15 K (kcal/mol): -2000.036845376