Molecule SMILES: CC1CC2OC12C(N)=O
Rotational constants A, B, C (GHz): 2.64229, 1.40153, 1.15411
Dipole moment mu (Debye): 2.2435
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1127.0932
Zero-point vibrational energy (Hartree): 0.146685
Internal energy at 0 K (Hartree): -439.090607
Internal energy at 298.15 K (Hartree): -439.081745
Enthalpy at 298.15 K (Hartree): -439.0808
Free energy at 298.15 K (Hartree): -439.124161
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1753.5732729911
Atomization energy at 298.15 K (kcal/mol): -1764.0100026791
Atomization enthalpy at 298.15 K (kcal/mol): -1774.0852871831
Atomization free energy at 298.15 K (kcal/mol): -1631.4951620951