Molecule SMILES: OC1COCC2NC12
Rotational constants A, B, C (GHz): 2.94774, 2.45493, 1.67259
Dipole moment mu (Debye): 3.4951
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 804.8998
Zero-point vibrational energy (Hartree): 0.144947
Internal energy at 0 K (Hartree): -400.970681
Internal energy at 298.15 K (Hartree): -400.963973
Enthalpy at 298.15 K (Hartree): -400.963029
Free energy at 298.15 K (Hartree): -401.001356
Heat capacity at 298.15 K (cal/mol K): 26.684
Atomization energy at 0 K (kcal/mol): -1582.1666796051
Atomization energy at 298.15 K (kcal/mol): -1593.065883426
Atomization enthalpy at 298.15 K (kcal/mol): -1602.549426943
Atomization free energy at 298.15 K (kcal/mol): -1467.409088703