Molecule SMILES: CC12CC3OC1C3(C)N2
Rotational constants A, B, C (GHz): 2.80026, 1.71129, 1.42652
Dipole moment mu (Debye): 1.5367
Isotropic polarizability alpha (Bohr^3): 78.37
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3057
Electronic spatial extent r2 (Bohr^2): 1011.4609
Zero-point vibrational energy (Hartree): 0.171645
Internal energy at 0 K (Hartree): -403.109798
Internal energy at 298.15 K (Hartree): -403.102033
Enthalpy at 298.15 K (Hartree): -403.101088
Free energy at 298.15 K (Hartree): -403.141373
Heat capacity at 298.15 K (cal/mol K): 31.825
Atomization energy at 0 K (kcal/mol): -1901.9490310591
Atomization energy at 298.15 K (kcal/mol): -1914.851871117
Atomization enthalpy at 298.15 K (kcal/mol): -1926.113147631
Atomization free energy at 298.15 K (kcal/mol): -1765.514141752