Molecule SMILES: O=C1CCC2C3CC12C3
Rotational constants A, B, C (GHz): 2.73497, 1.75176, 1.31123
Dipole moment mu (Debye): 2.8906
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1008.8325
Zero-point vibrational energy (Hartree): 0.161663
Internal energy at 0 K (Hartree): -385.848262
Internal energy at 298.15 K (Hartree): -385.841273
Enthalpy at 298.15 K (Hartree): -385.840329
Free energy at 298.15 K (Hartree): -385.879699
Heat capacity at 298.15 K (cal/mol K): 28.753
Atomization energy at 0 K (kcal/mol): -1886.779628493
Atomization energy at 298.15 K (kcal/mol): -1899.2814903
Atomization enthalpy at 298.15 K (kcal/mol): -1909.950398318
Atomization free energy at 298.15 K (kcal/mol): -1757.251730749