Molecule SMILES: CC1OC1C1=CN=NO1
Rotational constants A, B, C (GHz): 4.01157, 1.14982, 1.02378
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 69.52
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1150.6829
Zero-point vibrational energy (Hartree): 0.111575
Internal energy at 0 K (Hartree): -453.901506
Internal energy at 298.15 K (Hartree): -453.893699
Enthalpy at 298.15 K (Hartree): -453.892755
Free energy at 298.15 K (Hartree): -453.934608
Heat capacity at 298.15 K (cal/mol K): 28.23
Atomization energy at 0 K (kcal/mol): -1486.649142152
Atomization energy at 298.15 K (kcal/mol): -1495.0816080941
Atomization enthalpy at 298.15 K (kcal/mol): -1503.3785320921
Atomization free energy at 298.15 K (kcal/mol): -1384.0357329271