Molecule SMILES: CCn1c(cnn1)O
Rotational constants A, B, C (GHz): 3.34022, 1.98428, 1.3688
Dipole moment mu (Debye): 4.5833
Isotropic polarizability alpha (Bohr^3): 62.93
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 891.8227
Zero-point vibrational energy (Hartree): 0.119514
Internal energy at 0 K (Hartree): -395.979275
Internal energy at 298.15 K (Hartree): -395.971585
Enthalpy at 298.15 K (Hartree): -395.970641
Free energy at 298.15 K (Hartree): -396.012103
Heat capacity at 298.15 K (cal/mol K): 27.407
Atomization energy at 0 K (kcal/mol): -1427.027002026
Atomization energy at 298.15 K (kcal/mol): -1435.532259012
Atomization enthalpy at 298.15 K (kcal/mol): -1443.829810519
Atomization free energy at 298.15 K (kcal/mol): -1326.631209607