Molecule SMILES: COC1(C)CCNC1=O
Rotational constants A, B, C (GHz): 2.16811, 1.58099, 1.3579
Dipole moment mu (Debye): 2.6214
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1089.9979
Zero-point vibrational energy (Hartree): 0.170859
Internal energy at 0 K (Hartree): -440.326805
Internal energy at 298.15 K (Hartree): -440.317431
Enthalpy at 298.15 K (Hartree): -440.316487
Free energy at 298.15 K (Hartree): -440.360621
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1901.4470238591
Atomization energy at 298.15 K (kcal/mol): -1913.339574427
Atomization enthalpy at 298.15 K (kcal/mol): -1924.60147845
Atomization free energy at 298.15 K (kcal/mol): -1766.162358549