Molecule SMILES: CC1NC2CC1OC2=O
Rotational constants A, B, C (GHz): 2.64288, 1.6569, 1.4979
Dipole moment mu (Debye): 5.0602
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 973.1153
Zero-point vibrational energy (Hartree): 0.150375
Internal energy at 0 K (Hartree): -439.123341
Internal energy at 298.15 K (Hartree): -439.116101
Enthalpy at 298.15 K (Hartree): -439.115157
Free energy at 298.15 K (Hartree): -439.154835
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1774.114152597
Atomization energy at 298.15 K (kcal/mol): -1785.5687018831
Atomization enthalpy at 298.15 K (kcal/mol): -1795.644613896
Atomization free energy at 298.15 K (kcal/mol): -1650.743373161