Molecule SMILES: CC1C(=N)OCC1=NO
Rotational constants A, B, C (GHz): 3.05777, 1.2595, 0.92735
Dipole moment mu (Debye): 2.4584
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1218.9099
Zero-point vibrational energy (Hartree): 0.135434
Internal energy at 0 K (Hartree): -455.126273
Internal energy at 298.15 K (Hartree): -455.117496
Enthalpy at 298.15 K (Hartree): -455.116552
Free energy at 298.15 K (Hartree): -455.160258
Heat capacity at 298.15 K (cal/mol K): 32.135
Atomization energy at 0 K (kcal/mol): -1627.3498376411
Atomization energy at 298.15 K (kcal/mol): -1636.950725341
Atomization enthalpy at 298.15 K (kcal/mol): -1646.433641349
Atomization free energy at 298.15 K (kcal/mol): -1511.919557091