Molecule SMILES: C1CNCC(=O)C1=NO
Rotational constants A, B, C (GHz): 2.77385, 1.40849, 1.00236
Dipole moment mu (Debye): 3.173
Isotropic polarizability alpha (Bohr^3): 73.56
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1157.6001
Zero-point vibrational energy (Hartree): 0.136786
Internal energy at 0 K (Hartree): -455.109686
Internal energy at 298.15 K (Hartree): -455.101452
Enthalpy at 298.15 K (Hartree): -455.100508
Free energy at 298.15 K (Hartree): -455.142888
Heat capacity at 298.15 K (cal/mol K): 31.0
Atomization energy at 0 K (kcal/mol): -1616.941345858
Atomization energy at 298.15 K (kcal/mol): -1626.882970945
Atomization enthalpy at 298.15 K (kcal/mol): -1636.365886953
Atomization free energy at 298.15 K (kcal/mol): -1501.019725761