Molecule SMILES: CCC1OC(C)C2NC12
Rotational constants A, B, C (GHz): 2.69747, 1.30073, 1.02149
Dipole moment mu (Debye): 2.5797
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1276.2645
Zero-point vibrational energy (Hartree): 0.194596
Internal energy at 0 K (Hartree): -404.340218
Internal energy at 298.15 K (Hartree): -404.33114
Enthalpy at 298.15 K (Hartree): -404.330195
Free energy at 298.15 K (Hartree): -404.37398
Heat capacity at 298.15 K (cal/mol K): 34.723
Atomization energy at 0 K (kcal/mol): -2046.1970349251
Atomization energy at 298.15 K (kcal/mol): -2060.053061154
Atomization enthalpy at 298.15 K (kcal/mol): -2072.500329678
Atomization free energy at 298.15 K (kcal/mol): -1897.763546029