Molecule SMILES: CC1OC(C)(C)C2NC12
Rotational constants A, B, C (GHz): 2.5258, 1.47671, 1.29523
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 1136.3284
Zero-point vibrational energy (Hartree): 0.193457
Internal energy at 0 K (Hartree): -404.345212
Internal energy at 298.15 K (Hartree): -404.336031
Enthalpy at 298.15 K (Hartree): -404.335086
Free energy at 298.15 K (Hartree): -404.378354
Heat capacity at 298.15 K (cal/mol K): 36.06
Atomization energy at 0 K (kcal/mol): -2049.3308148711
Atomization energy at 298.15 K (kcal/mol): -2063.122207673
Atomization enthalpy at 298.15 K (kcal/mol): -2075.569476197
Atomization free energy at 298.15 K (kcal/mol): -1900.508270395