Molecule SMILES: COC(=O)CC1(C)CN1
Rotational constants A, B, C (GHz): 2.89205, 1.09114, 0.93749
Dipole moment mu (Debye): 2.0143
Isotropic polarizability alpha (Bohr^3): 75.77
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1337.3949
Zero-point vibrational energy (Hartree): 0.169462
Internal energy at 0 K (Hartree): -440.296145
Internal energy at 298.15 K (Hartree): -440.28614
Enthalpy at 298.15 K (Hartree): -440.285196
Free energy at 298.15 K (Hartree): -440.331957
Heat capacity at 298.15 K (cal/mol K): 35.529
Atomization energy at 0 K (kcal/mol): -1882.2075979191
Atomization energy at 298.15 K (kcal/mol): -1893.704190308
Atomization enthalpy at 298.15 K (kcal/mol): -1904.966094331
Atomization free energy at 298.15 K (kcal/mol): -1748.175440573