Molecule SMILES: COCC1NCC1=NO
Rotational constants A, B, C (GHz): 3.75804, 0.84913, 0.73271
Dipole moment mu (Debye): 1.3574
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1539.2234
Zero-point vibrational energy (Hartree): 0.157662
Internal energy at 0 K (Hartree): -456.254939
Internal energy at 298.15 K (Hartree): -456.2451
Enthalpy at 298.15 K (Hartree): -456.244156
Free energy at 298.15 K (Hartree): -456.290717
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1707.746290721
Atomization energy at 298.15 K (kcal/mol): -1718.4578693511
Atomization enthalpy at 298.15 K (kcal/mol): -1729.126777369
Atomization free energy at 298.15 K (kcal/mol): -1580.070172036