Molecule SMILES: NC12C3CC1(C3)OC2=O
Rotational constants A, B, C (GHz): 3.13437, 0.98805, 0.80735
Dipole moment mu (Debye): 3.3348
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1358.2304
Zero-point vibrational energy (Hartree): 0.121914
Internal energy at 0 K (Hartree): -437.881862
Internal energy at 298.15 K (Hartree): -437.872593
Enthalpy at 298.15 K (Hartree): -437.871649
Free energy at 298.15 K (Hartree): -437.917299
Heat capacity at 298.15 K (cal/mol K): 32.512
Atomization energy at 0 K (kcal/mol): -1622.9265267001
Atomization energy at 298.15 K (kcal/mol): -1631.330754737
Atomization enthalpy at 298.15 K (kcal/mol): -1640.22067474
Atomization free energy at 298.15 K (kcal/mol): -1515.400977023