Molecule SMILES: CC(C)C12NC3C1OC23
Rotational constants A, B, C (GHz): 2.80812, 1.55819, 1.20647
Dipole moment mu (Debye): 1.4529
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1092.2771
Zero-point vibrational energy (Hartree): 0.169908
Internal energy at 0 K (Hartree): -403.037848
Internal energy at 298.15 K (Hartree): -403.02946
Enthalpy at 298.15 K (Hartree): -403.028516
Free energy at 298.15 K (Hartree): -403.070956
Heat capacity at 298.15 K (cal/mol K): 32.664
Atomization energy at 0 K (kcal/mol): -1856.799758509
Atomization energy at 298.15 K (kcal/mol): -1869.31166046
Atomization enthalpy at 298.15 K (kcal/mol): -1880.573564483
Atomization free energy at 298.15 K (kcal/mol): -1721.3268404991