Molecule SMILES: CCc1[nH]nc(n1)CO
Rotational constants A, B, C (GHz): 3.06202, 1.06684, 0.83191
Dipole moment mu (Debye): 4.5352
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1391.0907
Zero-point vibrational energy (Hartree): 0.148972
Internal energy at 0 K (Hartree): -435.300126
Internal energy at 298.15 K (Hartree): -435.291002
Enthalpy at 298.15 K (Hartree): -435.290058
Free energy at 298.15 K (Hartree): -435.335837
Heat capacity at 298.15 K (cal/mol K): 32.201
Atomization energy at 0 K (kcal/mol): -1724.173221323
Atomization energy at 298.15 K (kcal/mol): -1734.444916144
Atomization enthalpy at 298.15 K (kcal/mol): -1744.520828157
Atomization free energy at 298.15 K (kcal/mol): -1603.0884571741