Molecule SMILES: CC1OC11CCC2NC12
Rotational constants A, B, C (GHz): 3.38302, 1.24826, 1.1428
Dipole moment mu (Debye): 1.1374
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1165.6436
Zero-point vibrational energy (Hartree): 0.17197
Internal energy at 0 K (Hartree): -403.123487
Internal energy at 298.15 K (Hartree): -403.115358
Enthalpy at 298.15 K (Hartree): -403.114413
Free energy at 298.15 K (Hartree): -403.156002
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1910.5390017601
Atomization energy at 298.15 K (kcal/mol): -1923.2134285421
Atomization enthalpy at 298.15 K (kcal/mol): -1934.474705056
Atomization free energy at 298.15 K (kcal/mol): -1774.693970913