Molecule SMILES: O=C1OC2CC2NC=C1
Rotational constants A, B, C (GHz): 2.87403, 1.65991, 1.11949
Dipole moment mu (Debye): 6.2407
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1040.674
Zero-point vibrational energy (Hartree): 0.126265
Internal energy at 0 K (Hartree): -437.897688
Internal energy at 298.15 K (Hartree): -437.890337
Enthalpy at 298.15 K (Hartree): -437.889393
Free energy at 298.15 K (Hartree): -437.929659
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1632.8574841341
Atomization energy at 298.15 K (kcal/mol): -1642.465274433
Atomization enthalpy at 298.15 K (kcal/mol): -1651.355194436
Atomization free energy at 298.15 K (kcal/mol): -1523.1569882631