Molecule SMILES: CC1COC(=N)CN1
Rotational constants A, B, C (GHz): 4.57281, 1.51168, 1.20233
Dipole moment mu (Debye): 3.0901
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1009.8008
Zero-point vibrational energy (Hartree): 0.155917
Internal energy at 0 K (Hartree): -381.130061
Internal energy at 298.15 K (Hartree): -381.122355
Enthalpy at 298.15 K (Hartree): -381.121411
Free energy at 298.15 K (Hartree): -381.162063
Heat capacity at 298.15 K (cal/mol K): 29.134
Atomization energy at 0 K (kcal/mol): -1669.9081255301
Atomization energy at 298.15 K (kcal/mol): -1681.069628113
Atomization enthalpy at 298.15 K (kcal/mol): -1691.1461676351
Atomization free energy at 298.15 K (kcal/mol): -1549.245674938