Molecule SMILES: C(CO)c1n[nH]nn1
Rotational constants A, B, C (GHz): 7.06199, 1.06627, 0.99462
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 58.8
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1118.6723
Zero-point vibrational energy (Hartree): 0.108877
Internal energy at 0 K (Hartree): -412.020443
Internal energy at 298.15 K (Hartree): -412.013037
Enthalpy at 298.15 K (Hartree): -412.012092
Free energy at 298.15 K (Hartree): -412.053597
Heat capacity at 298.15 K (cal/mol K): 25.449
Atomization energy at 0 K (kcal/mol): -1304.256121194
Atomization energy at 298.15 K (kcal/mol): -1312.050410483
Atomization enthalpy at 298.15 K (kcal/mol): -1319.754338476
Atomization free energy at 298.15 K (kcal/mol): -1210.442270676