Molecule SMILES: COC1CC2NC2(C)C1
Rotational constants A, B, C (GHz): 3.77498, 1.01512, 0.9084
Dipole moment mu (Debye): 2.3433
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1384.0174
Zero-point vibrational energy (Hartree): 0.194459
Internal energy at 0 K (Hartree): -404.329895
Internal energy at 298.15 K (Hartree): -404.320704
Enthalpy at 298.15 K (Hartree): -404.31976
Free energy at 298.15 K (Hartree): -404.364031
Heat capacity at 298.15 K (cal/mol K): 34.992
Atomization energy at 0 K (kcal/mol): -2039.7192595181
Atomization energy at 298.15 K (kcal/mol): -2053.5043772301
Atomization enthalpy at 298.15 K (kcal/mol): -2065.952273263
Atomization free energy at 298.15 K (kcal/mol): -1891.520458988