Molecule SMILES: CC12CC3OC1(C)C3N2
Rotational constants A, B, C (GHz): 2.24978, 2.04648, 1.61309
Dipole moment mu (Debye): 1.3796
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 959.9766
Zero-point vibrational energy (Hartree): 0.171596
Internal energy at 0 K (Hartree): -403.105503
Internal energy at 298.15 K (Hartree): -403.097688
Enthalpy at 298.15 K (Hartree): -403.096744
Free energy at 298.15 K (Hartree): -403.137134
Heat capacity at 298.15 K (cal/mol K): 31.905
Atomization energy at 0 K (kcal/mol): -1899.2538799041
Atomization energy at 298.15 K (kcal/mol): -1912.125344512
Atomization enthalpy at 298.15 K (kcal/mol): -1923.387248535
Atomization free energy at 298.15 K (kcal/mol): -1762.854131101