Molecule SMILES: CC1OC(=N)C2(C)NC12
Rotational constants A, B, C (GHz): 2.6856, 1.60696, 1.15254
Dipole moment mu (Debye): 3.5133
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1108.5809
Zero-point vibrational energy (Hartree): 0.159818
Internal energy at 0 K (Hartree): -419.21384
Internal energy at 298.15 K (Hartree): -419.205321
Enthalpy at 298.15 K (Hartree): -419.204376
Free energy at 298.15 K (Hartree): -419.246597
Heat capacity at 298.15 K (cal/mol K): 32.752
Atomization energy at 0 K (kcal/mol): -1818.632151093
Atomization energy at 298.15 K (kcal/mol): -1830.172669112
Atomization enthalpy at 298.15 K (kcal/mol): -1840.840949621
Atomization free energy at 298.15 K (kcal/mol): -1689.316351391