Molecule SMILES: CC(C)C1OCC2NC12
Rotational constants A, B, C (GHz): 2.97344, 1.28587, 1.01113
Dipole moment mu (Debye): 2.6551
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1259.1214
Zero-point vibrational energy (Hartree): 0.194816
Internal energy at 0 K (Hartree): -404.333893
Internal energy at 298.15 K (Hartree): -404.324919
Enthalpy at 298.15 K (Hartree): -404.323975
Free energy at 298.15 K (Hartree): -404.367522
Heat capacity at 298.15 K (cal/mol K): 34.524
Atomization energy at 0 K (kcal/mol): -2042.2280405001
Atomization energy at 298.15 K (kcal/mol): -2056.1493276651
Atomization enthalpy at 298.15 K (kcal/mol): -2068.597223698
Atomization free energy at 298.15 K (kcal/mol): -1893.711092907