Molecule SMILES: O=C1OC2(CC2)C2NC12
Rotational constants A, B, C (GHz): 3.01515, 1.59348, 1.21053
Dipole moment mu (Debye): 4.9863
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1016.872
Zero-point vibrational energy (Hartree): 0.12526
Internal energy at 0 K (Hartree): -437.879688
Internal energy at 298.15 K (Hartree): -437.872586
Enthalpy at 298.15 K (Hartree): -437.871642
Free energy at 298.15 K (Hartree): -437.911238
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1621.5623221341
Atomization energy at 298.15 K (kcal/mol): -1631.3263621741
Atomization enthalpy at 298.15 K (kcal/mol): -1640.216282177
Atomization free energy at 298.15 K (kcal/mol): -1511.5976449741