Molecule SMILES: CC1CC(=N)OC(=O)O1
Rotational constants A, B, C (GHz): 2.05842, 1.79914, 0.99848
Dipole moment mu (Debye): 3.8279
Isotropic polarizability alpha (Bohr^3): 67.96
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1142.8862
Zero-point vibrational energy (Hartree): 0.124335
Internal energy at 0 K (Hartree): -475.087188
Internal energy at 298.15 K (Hartree): -475.079097
Enthalpy at 298.15 K (Hartree): -475.078153
Free energy at 298.15 K (Hartree): -475.12028
Heat capacity at 298.15 K (cal/mol K): 29.788
Atomization energy at 0 K (kcal/mol): -1615.0945868711
Atomization energy at 298.15 K (kcal/mol): -1624.237393001
Atomization enthalpy at 298.15 K (kcal/mol): -1633.127313004
Atomization free energy at 298.15 K (kcal/mol): -1505.841504917