Molecule SMILES: CCn1c(cnn1)CO
Rotational constants A, B, C (GHz): 1.88996, 1.7372, 1.03244
Dipole moment mu (Debye): 3.4668
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1180.7406
Zero-point vibrational energy (Hartree): 0.14867
Internal energy at 0 K (Hartree): -435.265718
Internal energy at 298.15 K (Hartree): -435.256848
Enthalpy at 298.15 K (Hartree): -435.255904
Free energy at 298.15 K (Hartree): -435.300003
Heat capacity at 298.15 K (cal/mol K): 31.815
Atomization energy at 0 K (kcal/mol): -1702.581891651
Atomization energy at 298.15 K (kcal/mol): -1713.012973758
Atomization enthalpy at 298.15 K (kcal/mol): -1723.088885771
Atomization free energy at 298.15 K (kcal/mol): -1580.602299668