Molecule SMILES: CC12CC3(C)OC1C3N2
Rotational constants A, B, C (GHz): 3.24889, 1.47506, 1.45655
Dipole moment mu (Debye): 1.6355
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3063
Electronic spatial extent r2 (Bohr^2): 1026.3184
Zero-point vibrational energy (Hartree): 0.171465
Internal energy at 0 K (Hartree): -403.110681
Internal energy at 298.15 K (Hartree): -403.102889
Enthalpy at 298.15 K (Hartree): -403.101945
Free energy at 298.15 K (Hartree): -403.142293
Heat capacity at 298.15 K (cal/mol K): 31.912
Atomization energy at 0 K (kcal/mol): -1902.5031215061
Atomization energy at 298.15 K (kcal/mol): -1915.3890188211
Atomization enthalpy at 298.15 K (kcal/mol): -1926.650922844
Atomization free energy at 298.15 K (kcal/mol): -1766.0914500321