Molecule SMILES: CCC1CC1OC(N)=O
Rotational constants A, B, C (GHz): 2.84122, 0.9392, 0.84819
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1470.2401
Zero-point vibrational energy (Hartree): 0.169825
Internal energy at 0 K (Hartree): -440.320253
Internal energy at 298.15 K (Hartree): -440.310314
Enthalpy at 298.15 K (Hartree): -440.30937
Free energy at 298.15 K (Hartree): -440.356284
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1897.3355848911
Atomization energy at 298.15 K (kcal/mol): -1908.873592874
Atomization enthalpy at 298.15 K (kcal/mol): -1920.135496897
Atomization free energy at 298.15 K (kcal/mol): -1763.4408520161