Molecule SMILES: CC(C)Oc1nc[nH]n1
Rotational constants A, B, C (GHz): 4.32716, 0.99819, 0.89635
Dipole moment mu (Debye): 2.8856
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1334.0434
Zero-point vibrational energy (Hartree): 0.148474
Internal energy at 0 K (Hartree): -435.297487
Internal energy at 298.15 K (Hartree): -435.288785
Enthalpy at 298.15 K (Hartree): -435.287841
Free energy at 298.15 K (Hartree): -435.331299
Heat capacity at 298.15 K (cal/mol K): 31.885
Atomization energy at 0 K (kcal/mol): -1722.517225072
Atomization energy at 298.15 K (kcal/mol): -1733.053728691
Atomization enthalpy at 298.15 K (kcal/mol): -1743.129640704
Atomization free energy at 298.15 K (kcal/mol): -1600.240821332