Molecule SMILES: CC1COC2C3NC3C12
Rotational constants A, B, C (GHz): 2.49435, 1.88191, 1.42439
Dipole moment mu (Debye): 2.4349
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 991.8161
Zero-point vibrational energy (Hartree): 0.17343
Internal energy at 0 K (Hartree): -403.103148
Internal energy at 298.15 K (Hartree): -403.095644
Enthalpy at 298.15 K (Hartree): -403.0947
Free energy at 298.15 K (Hartree): -403.134846
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1897.776096209
Atomization energy at 298.15 K (kcal/mol): -1910.842716116
Atomization enthalpy at 298.15 K (kcal/mol): -1922.104620139
Atomization free energy at 298.15 K (kcal/mol): -1761.418390509