Molecule SMILES: CCc1c(n[nH]n1)CO
Rotational constants A, B, C (GHz): 1.94215, 1.68385, 1.00391
Dipole moment mu (Debye): 1.0473
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1194.6676
Zero-point vibrational energy (Hartree): 0.149251
Internal energy at 0 K (Hartree): -435.276152
Internal energy at 298.15 K (Hartree): -435.267217
Enthalpy at 298.15 K (Hartree): -435.266273
Free energy at 298.15 K (Hartree): -435.310359
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1709.129320557
Atomization energy at 298.15 K (kcal/mol): -1719.519614579
Atomization enthalpy at 298.15 K (kcal/mol): -1729.595526592
Atomization free energy at 298.15 K (kcal/mol): -1587.100782872