Molecule SMILES: CC(C)n1c(ncn1)O
Rotational constants A, B, C (GHz): 2.64481, 1.37943, 1.13051
Dipole moment mu (Debye): 2.2535
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1148.6078
Zero-point vibrational energy (Hartree): 0.148674
Internal energy at 0 K (Hartree): -435.307576
Internal energy at 298.15 K (Hartree): -435.298789
Enthalpy at 298.15 K (Hartree): -435.297845
Free energy at 298.15 K (Hartree): -435.34148
Heat capacity at 298.15 K (cal/mol K): 32.281
Atomization energy at 0 K (kcal/mol): -1728.848163373
Atomization energy at 298.15 K (kcal/mol): -1739.331328727
Atomization enthalpy at 298.15 K (kcal/mol): -1749.40724074
Atomization free energy at 298.15 K (kcal/mol): -1606.629490461