Molecule SMILES: O=C1CN2C3(CC3)CC12
Rotational constants A, B, C (GHz): 4.01542, 1.23237, 1.12725
Dipole moment mu (Debye): 2.2466
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1113.3728
Zero-point vibrational energy (Hartree): 0.147283
Internal energy at 0 K (Hartree): -401.902455
Internal energy at 298.15 K (Hartree): -401.894817
Enthalpy at 298.15 K (Hartree): -401.893873
Free energy at 298.15 K (Hartree): -401.9348
Heat capacity at 298.15 K (cal/mol K): 30.075
Atomization energy at 0 K (kcal/mol): -1772.182052386
Atomization energy at 298.15 K (kcal/mol): -1783.387480599
Atomization enthalpy at 298.15 K (kcal/mol): -1793.463392612
Atomization free energy at 298.15 K (kcal/mol): -1649.601306781