Molecule SMILES: CC12NC1(C)C1(C)OC21
Rotational constants A, B, C (GHz): 2.47194, 1.62513, 1.32163
Dipole moment mu (Debye): 1.2677
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1080.9072
Zero-point vibrational energy (Hartree): 0.168745
Internal energy at 0 K (Hartree): -403.096495
Internal energy at 298.15 K (Hartree): -403.087296
Enthalpy at 298.15 K (Hartree): -403.086351
Free energy at 298.15 K (Hartree): -403.129658
Heat capacity at 298.15 K (cal/mol K): 35.125
Atomization energy at 0 K (kcal/mol): -1893.601278832
Atomization energy at 298.15 K (kcal/mol): -1905.604270984
Atomization enthalpy at 298.15 K (kcal/mol): -1916.865547498
Atomization free energy at 298.15 K (kcal/mol): -1758.162873817