Molecule SMILES: C1COCc2c1[nH]nn2
Rotational constants A, B, C (GHz): 3.59575, 1.54729, 1.1233
Dipole moment mu (Debye): 4.4731
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1023.6576
Zero-point vibrational energy (Hartree): 0.128428
Internal energy at 0 K (Hartree): -434.069578
Internal energy at 298.15 K (Hartree): -434.062856
Enthalpy at 298.15 K (Hartree): -434.061912
Free energy at 298.15 K (Hartree): -434.100764
Heat capacity at 298.15 K (cal/mol K): 26.212
Atomization energy at 0 K (kcal/mol): -1579.8448963051
Atomization energy at 298.15 K (kcal/mol): -1589.8467622561
Atomization enthalpy at 298.15 K (kcal/mol): -1598.7366822591
Atomization free energy at 298.15 K (kcal/mol): -1469.2916157031