Molecule SMILES: CC1(C)C2OC11CNC21
Rotational constants A, B, C (GHz): 2.5765, 1.78882, 1.46344
Dipole moment mu (Debye): 1.5693
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 997.3167
Zero-point vibrational energy (Hartree): 0.169207
Internal energy at 0 K (Hartree): -402.975768
Internal energy at 298.15 K (Hartree): -402.967518
Enthalpy at 298.15 K (Hartree): -402.966574
Free energy at 298.15 K (Hartree): -403.007722
Heat capacity at 298.15 K (cal/mol K): 33.582
Atomization energy at 0 K (kcal/mol): -1817.8439997891
Atomization energy at 298.15 K (kcal/mol): -1830.442497982
Atomization enthalpy at 298.15 K (kcal/mol): -1841.704402005
Atomization free energy at 298.15 K (kcal/mol): -1681.646936393