Molecule SMILES: O=C1CNC2C=CCC12
Rotational constants A, B, C (GHz): 2.47681, 1.89149, 1.28247
Dipole moment mu (Debye): 2.2534
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2008
Electronic spatial extent r2 (Bohr^2): 998.7141
Zero-point vibrational energy (Hartree): 0.15054
Internal energy at 0 K (Hartree): -401.979139
Internal energy at 298.15 K (Hartree): -401.971916
Enthalpy at 298.15 K (Hartree): -401.970972
Free energy at 298.15 K (Hartree): -402.011105
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1820.301952542
Atomization energy at 298.15 K (kcal/mol): -1831.7677969901
Atomization enthalpy at 298.15 K (kcal/mol): -1841.843709003
Atomization free energy at 298.15 K (kcal/mol): -1697.483381026