Molecule SMILES: CC1NCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.33259, 1.53335, 1.04814
Dipole moment mu (Debye): 2.1217
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0705
HOMO-LUMO gap (Hartree): 0.1487
Electronic spatial extent r2 (Bohr^2): 1145.4391
Zero-point vibrational energy (Hartree): 0.135689
Internal energy at 0 K (Hartree): -455.111278
Internal energy at 298.15 K (Hartree): -455.102584
Enthalpy at 298.15 K (Hartree): -455.10164
Free energy at 298.15 K (Hartree): -455.144861
Heat capacity at 298.15 K (cal/mol K): 32.224
Atomization energy at 0 K (kcal/mol): -1617.9403401861
Atomization energy at 298.15 K (kcal/mol): -1627.593311133
Atomization enthalpy at 298.15 K (kcal/mol): -1637.076227141
Atomization free energy at 298.15 K (kcal/mol): -1502.257801018