Molecule SMILES: C1CN1C1C2CC1CC2
Rotational constants A, B, C (GHz): 3.75681, 1.15133, 1.11543
Dipole moment mu (Debye): 0.9634
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0946
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1218.4956
Zero-point vibrational energy (Hartree): 0.197055
Internal energy at 0 K (Hartree): -367.169827
Internal energy at 298.15 K (Hartree): -367.162194
Enthalpy at 298.15 K (Hartree): -367.16125
Free energy at 298.15 K (Hartree): -367.202018
Heat capacity at 298.15 K (cal/mol K): 31.134
Atomization energy at 0 K (kcal/mol): -2075.951001669
Atomization energy at 298.15 K (kcal/mol): -2090.7144059121
Atomization enthalpy at 298.15 K (kcal/mol): -2103.162301945
Atomization free energy at 298.15 K (kcal/mol): -1926.787719806