Molecule SMILES: CC1(CCC1)OC(=O)N
Rotational constants A, B, C (GHz): 3.24033, 1.08029, 1.0559
Dipole moment mu (Debye): 2.2436
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1258.5707
Zero-point vibrational energy (Hartree): 0.170073
Internal energy at 0 K (Hartree): -440.330813
Internal energy at 298.15 K (Hartree): -440.321406
Enthalpy at 298.15 K (Hartree): -440.320462
Free energy at 298.15 K (Hartree): -440.364881
Heat capacity at 298.15 K (cal/mol K): 35.626
Atomization energy at 0 K (kcal/mol): -1903.9620799311
Atomization energy at 298.15 K (kcal/mol): -1915.8339227021
Atomization enthalpy at 298.15 K (kcal/mol): -1927.0958267251
Atomization free energy at 298.15 K (kcal/mol): -1768.8355468891