Molecule SMILES: COC1OC(C)C2NC12
Rotational constants A, B, C (GHz): 2.8386, 1.34804, 1.06532
Dipole moment mu (Debye): 2.4512
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1202.9093
Zero-point vibrational energy (Hartree): 0.17086
Internal energy at 0 K (Hartree): -440.257319
Internal energy at 298.15 K (Hartree): -440.248487
Enthalpy at 298.15 K (Hartree): -440.247543
Free energy at 298.15 K (Hartree): -440.291038
Heat capacity at 298.15 K (cal/mol K): 32.941
Atomization energy at 0 K (kcal/mol): -1857.8439334851
Atomization energy at 298.15 K (kcal/mol): -1870.076593931
Atomization enthalpy at 298.15 K (kcal/mol): -1881.338497954
Atomization free energy at 298.15 K (kcal/mol): -1722.498399802