Molecule SMILES: CC1(C)C2CCC12CO
Rotational constants A, B, C (GHz): 2.23955, 1.45937, 1.10106
Dipole moment mu (Debye): 1.372
Isotropic polarizability alpha (Bohr^3): 86.6
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1231.5435
Zero-point vibrational energy (Hartree): 0.20469
Internal energy at 0 K (Hartree): -388.261927
Internal energy at 298.15 K (Hartree): -388.252066
Enthalpy at 298.15 K (Hartree): -388.251121
Free energy at 298.15 K (Hartree): -388.296014
Heat capacity at 298.15 K (cal/mol K): 37.913
Atomization energy at 0 K (kcal/mol): -2145.6728991501
Atomization energy at 298.15 K (kcal/mol): -2159.9267660851
Atomization enthalpy at 298.15 K (kcal/mol): -2172.967030614
Atomization free energy at 298.15 K (kcal/mol): -1991.0659767121