Molecule SMILES: CC(C)c1cnc(o1)O
Rotational constants A, B, C (GHz): 3.37634, 1.05224, 0.97237
Dipole moment mu (Debye): 0.7571
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2155
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1292.1395
Zero-point vibrational energy (Hartree): 0.14763
Internal energy at 0 K (Hartree): -439.134909
Internal energy at 298.15 K (Hartree): -439.126092
Enthalpy at 298.15 K (Hartree): -439.125148
Free energy at 298.15 K (Hartree): -439.168727
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1781.3731767091
Atomization energy at 298.15 K (kcal/mol): -1791.8381443021
Atomization enthalpy at 298.15 K (kcal/mol): -1801.9140563151
Atomization free energy at 298.15 K (kcal/mol): -1659.460728189