Molecule SMILES: CCc1[nH]nc(n1)O
Rotational constants A, B, C (GHz): 5.01928, 1.37672, 1.14267
Dipole moment mu (Debye): 3.4534
Isotropic polarizability alpha (Bohr^3): 62.78
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1026.6453
Zero-point vibrational energy (Hartree): 0.12074
Internal energy at 0 K (Hartree): -396.021057
Internal energy at 298.15 K (Hartree): -396.013514
Enthalpy at 298.15 K (Hartree): -396.012569
Free energy at 298.15 K (Hartree): -396.05362
Heat capacity at 298.15 K (cal/mol K): 27.305
Atomization energy at 0 K (kcal/mol): -1453.245583064
Atomization energy at 298.15 K (kcal/mol): -1461.843083873
Atomization enthalpy at 298.15 K (kcal/mol): -1470.140007871
Atomization free energy at 298.15 K (kcal/mol): -1352.68350076