Molecule SMILES: Cc1coc(c1NC)C
Rotational constants A, B, C (GHz): 1.85271, 1.80323, 0.98118
Dipole moment mu (Debye): 1.4326
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.1926
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 1253.0207
Zero-point vibrational energy (Hartree): 0.169943
Internal energy at 0 K (Hartree): -403.177786
Internal energy at 298.15 K (Hartree): -403.167768
Enthalpy at 298.15 K (Hartree): -403.166824
Free energy at 298.15 K (Hartree): -403.213311
Heat capacity at 298.15 K (cal/mol K): 35.628
Atomization energy at 0 K (kcal/mol): -1944.6121129511
Atomization energy at 298.15 K (kcal/mol): -1956.1011752321
Atomization enthalpy at 298.15 K (kcal/mol): -1967.363079255
Atomization free energy at 298.15 K (kcal/mol): -1810.655884194