Molecule SMILES: Cc1c2c(c[nH]1)CCC2
Rotational constants A, B, C (GHz): 3.01277, 1.48495, 1.02656
Dipole moment mu (Debye): 1.5733
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2321
Electronic spatial extent r2 (Bohr^2): 1186.96
Zero-point vibrational energy (Hartree): 0.173813
Internal energy at 0 K (Hartree): -366.069436
Internal energy at 298.15 K (Hartree): -366.061195
Enthalpy at 298.15 K (Hartree): -366.060251
Free energy at 298.15 K (Hartree): -366.102207
Heat capacity at 298.15 K (cal/mol K): 31.901
Atomization energy at 0 K (kcal/mol): -2013.2973655641
Atomization energy at 298.15 K (kcal/mol): -2025.9021388471
Atomization enthalpy at 298.15 K (kcal/mol): -2037.16404287
Atomization free energy at 298.15 K (kcal/mol): -1877.8690006931