Molecule SMILES: CC1(NCC1=NO)C=O
Rotational constants A, B, C (GHz): 2.54621, 1.18197, 1.04826
Dipole moment mu (Debye): 2.4068
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1208.6505
Zero-point vibrational energy (Hartree): 0.133116
Internal energy at 0 K (Hartree): -455.08219
Internal energy at 298.15 K (Hartree): -455.072783
Enthalpy at 298.15 K (Hartree): -455.071839
Free energy at 298.15 K (Hartree): -455.116731
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -1599.687358394
Atomization energy at 298.15 K (kcal/mol): -1608.892915424
Atomization enthalpy at 298.15 K (kcal/mol): -1618.375831432
Atomization free energy at 298.15 K (kcal/mol): -1484.605972848