Molecule SMILES: CCC1CC2CC2(C)O1
Rotational constants A, B, C (GHz): 2.86746, 1.20077, 1.02692
Dipole moment mu (Debye): 1.2097
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1310.7616
Zero-point vibrational energy (Hartree): 0.205326
Internal energy at 0 K (Hartree): -388.296704
Internal energy at 298.15 K (Hartree): -388.287258
Enthalpy at 298.15 K (Hartree): -388.286314
Free energy at 298.15 K (Hartree): -388.331314
Heat capacity at 298.15 K (cal/mol K): 36.159
Atomization energy at 0 K (kcal/mol): -2167.495779643
Atomization energy at 298.15 K (kcal/mol): -2182.0100628131
Atomization enthalpy at 298.15 K (kcal/mol): -2195.050954851
Atomization free energy at 298.15 K (kcal/mol): -2013.2170444121