Molecule SMILES: COC1(C)C2C3NC3C12
Rotational constants A, B, C (GHz): 2.64627, 1.69061, 1.27394
Dipole moment mu (Debye): 2.2858
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1059.8901
Zero-point vibrational energy (Hartree): 0.169258
Internal energy at 0 K (Hartree): -403.036109
Internal energy at 298.15 K (Hartree): -403.02744
Enthalpy at 298.15 K (Hartree): -403.026495
Free energy at 298.15 K (Hartree): -403.068942
Heat capacity at 298.15 K (cal/mol K): 33.787
Atomization energy at 0 K (kcal/mol): -1855.7085203581
Atomization energy at 298.15 K (kcal/mol): -1868.04409228
Atomization enthalpy at 298.15 K (kcal/mol): -1879.305368794
Atomization free energy at 298.15 K (kcal/mol): -1720.0630373731