Molecule SMILES: COC1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.23339, 1.29664, 1.03189
Dipole moment mu (Debye): 1.6715
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1206.3912
Zero-point vibrational energy (Hartree): 0.171683
Internal energy at 0 K (Hartree): -403.112221
Internal energy at 298.15 K (Hartree): -403.103786
Enthalpy at 298.15 K (Hartree): -403.102842
Free energy at 298.15 K (Hartree): -403.145542
Heat capacity at 298.15 K (cal/mol K): 32.042
Atomization energy at 0 K (kcal/mol): -1903.469485366
Atomization energy at 298.15 K (kcal/mol): -1915.9518943941
Atomization enthalpy at 298.15 K (kcal/mol): -1927.213798417
Atomization free energy at 298.15 K (kcal/mol): -1768.1302267731