Molecule SMILES: CC(=NC)OCC1CC1
Rotational constants A, B, C (GHz): 3.96589, 0.72706, 0.6492
Dipole moment mu (Debye): 0.7895
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1811.731
Zero-point vibrational energy (Hartree): 0.191863
Internal energy at 0 K (Hartree): -404.343483
Internal energy at 298.15 K (Hartree): -404.332707
Enthalpy at 298.15 K (Hartree): -404.331763
Free energy at 298.15 K (Hartree): -404.381201
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -2048.24585181
Atomization energy at 298.15 K (kcal/mol): -2061.0363677571
Atomization enthalpy at 298.15 K (kcal/mol): -2073.48426379
Atomization free energy at 298.15 K (kcal/mol): -1902.294788518