Molecule SMILES: CC1C2C3OC(C)C3N12
Rotational constants A, B, C (GHz): 2.42109, 1.80522, 1.44933
Dipole moment mu (Debye): 0.3747
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0514
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1008.9157
Zero-point vibrational energy (Hartree): 0.171171
Internal energy at 0 K (Hartree): -403.057109
Internal energy at 298.15 K (Hartree): -403.0491
Enthalpy at 298.15 K (Hartree): -403.048156
Free energy at 298.15 K (Hartree): -403.089099
Heat capacity at 298.15 K (cal/mol K): 32.07
Atomization energy at 0 K (kcal/mol): -1868.8862093581
Atomization energy at 298.15 K (kcal/mol): -1881.63593722
Atomization enthalpy at 298.15 K (kcal/mol): -1892.897841243
Atomization free energy at 298.15 K (kcal/mol): -1732.711736286