Molecule SMILES: CN1CC23CC1C2CO3
Rotational constants A, B, C (GHz): 3.61565, 1.42625, 1.35137
Dipole moment mu (Debye): 1.6572
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2088
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1036.9615
Zero-point vibrational energy (Hartree): 0.172241
Internal energy at 0 K (Hartree): -403.013784
Internal energy at 298.15 K (Hartree): -403.006462
Enthalpy at 298.15 K (Hartree): -403.005517
Free energy at 298.15 K (Hartree): -403.045021
Heat capacity at 298.15 K (cal/mol K): 30.519
Atomization energy at 0 K (kcal/mol): -1841.699381933
Atomization energy at 298.15 K (kcal/mol): -1854.8802084781
Atomization enthalpy at 298.15 K (kcal/mol): -1866.141484992
Atomization free energy at 298.15 K (kcal/mol): -1705.0523945841