Molecule SMILES: COC1(C=O)C2CC1N2
Rotational constants A, B, C (GHz): 2.13259, 1.92605, 1.21272
Dipole moment mu (Debye): 2.606
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.1841
Electronic spatial extent r2 (Bohr^2): 1049.9412
Zero-point vibrational energy (Hartree): 0.146576
Internal energy at 0 K (Hartree): -439.000047
Internal energy at 298.15 K (Hartree): -438.991625
Enthalpy at 298.15 K (Hartree): -438.990681
Free energy at 298.15 K (Hartree): -439.033279
Heat capacity at 298.15 K (cal/mol K): 31.304
Atomization energy at 0 K (kcal/mol): -1696.7460579511
Atomization energy at 298.15 K (kcal/mol): -1707.458891599
Atomization enthalpy at 298.15 K (kcal/mol): -1717.534803612
Atomization free energy at 298.15 K (kcal/mol): -1574.465889157