Molecule SMILES: CN1CCC(=NO)C1=O
Rotational constants A, B, C (GHz): 2.91319, 1.37101, 0.9553
Dipole moment mu (Debye): 3.6078
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1197.9263
Zero-point vibrational energy (Hartree): 0.136118
Internal energy at 0 K (Hartree): -455.142615
Internal energy at 298.15 K (Hartree): -455.133777
Enthalpy at 298.15 K (Hartree): -455.132833
Free energy at 298.15 K (Hartree): -455.176482
Heat capacity at 298.15 K (cal/mol K): 31.759
Atomization energy at 0 K (kcal/mol): -1637.604589719
Atomization energy at 298.15 K (kcal/mol): -1647.16719937
Atomization enthalpy at 298.15 K (kcal/mol): -1656.650115378
Atomization free energy at 298.15 K (kcal/mol): -1522.100263107