Molecule SMILES: CC1OC(=N)CC1=NO
Rotational constants A, B, C (GHz): 2.44062, 1.36979, 0.92136
Dipole moment mu (Debye): 2.7203
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2588
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1233.813
Zero-point vibrational energy (Hartree): 0.135008
Internal energy at 0 K (Hartree): -455.130912
Internal energy at 298.15 K (Hartree): -455.122113
Enthalpy at 298.15 K (Hartree): -455.121169
Free energy at 298.15 K (Hartree): -455.165197
Heat capacity at 298.15 K (cal/mol K): 32.295
Atomization energy at 0 K (kcal/mol): -1630.2608518921
Atomization energy at 298.15 K (kcal/mol): -1639.847934394
Atomization enthalpy at 298.15 K (kcal/mol): -1649.330850402
Atomization free energy at 298.15 K (kcal/mol): -1515.018824042