Molecule SMILES: CC1CCC1OC(N)=O
Rotational constants A, B, C (GHz): 3.24841, 1.03158, 0.85597
Dipole moment mu (Debye): 2.3751
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3229
Electronic spatial extent r2 (Bohr^2): 1388.2984
Zero-point vibrational energy (Hartree): 0.170548
Internal energy at 0 K (Hartree): -440.327524
Internal energy at 298.15 K (Hartree): -440.317916
Enthalpy at 298.15 K (Hartree): -440.316971
Free energy at 298.15 K (Hartree): -440.363416
Heat capacity at 298.15 K (cal/mol K): 35.135
Atomization energy at 0 K (kcal/mol): -1901.8982028301
Atomization energy at 298.15 K (kcal/mol): -1913.6439162921
Atomization enthalpy at 298.15 K (kcal/mol): -1924.9051928061
Atomization free energy at 298.15 K (kcal/mol): -1767.916246204