Molecule SMILES: CC1OC1C(=N)NC=O
Rotational constants A, B, C (GHz): 3.13507, 1.02945, 0.95433
Dipole moment mu (Debye): 3.7364
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1283.6074
Zero-point vibrational energy (Hartree): 0.135345
Internal energy at 0 K (Hartree): -455.159603
Internal energy at 298.15 K (Hartree): -455.150635
Enthalpy at 298.15 K (Hartree): -455.149691
Free energy at 298.15 K (Hartree): -455.193856
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1648.2647126111
Atomization energy at 298.15 K (kcal/mol): -1657.7457460921
Atomization enthalpy at 298.15 K (kcal/mol): -1667.2286621001
Atomization free energy at 298.15 K (kcal/mol): -1533.0026044731