Molecule SMILES: O=C1CNC11CC2CC12
Rotational constants A, B, C (GHz): 2.96125, 1.5168, 1.25248
Dipole moment mu (Debye): 2.6773
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1045.311
Zero-point vibrational energy (Hartree): 0.148003
Internal energy at 0 K (Hartree): -401.908043
Internal energy at 298.15 K (Hartree): -401.900338
Enthalpy at 298.15 K (Hartree): -401.899394
Free energy at 298.15 K (Hartree): -401.940394
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1775.688572678
Atomization energy at 298.15 K (kcal/mol): -1786.851957788
Atomization enthalpy at 298.15 K (kcal/mol): -1796.927869801
Atomization free energy at 298.15 K (kcal/mol): -1653.111592127