Molecule SMILES: C1CC1C(=NO)C(=O)N
Rotational constants A, B, C (GHz): 2.57801, 1.29417, 0.92419
Dipole moment mu (Debye): 3.2315
Isotropic polarizability alpha (Bohr^3): 73.46
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0376
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1244.1443
Zero-point vibrational energy (Hartree): 0.135323
Internal energy at 0 K (Hartree): -455.124597
Internal energy at 298.15 K (Hartree): -455.115343
Enthalpy at 298.15 K (Hartree): -455.114399
Free energy at 298.15 K (Hartree): -455.159029
Heat capacity at 298.15 K (cal/mol K): 34.082
Atomization energy at 0 K (kcal/mol): -1626.298132557
Atomization energy at 298.15 K (kcal/mol): -1635.599698464
Atomization enthalpy at 298.15 K (kcal/mol): -1645.082614472
Atomization free energy at 298.15 K (kcal/mol): -1511.14834853