Molecule SMILES: CC1C(C)C1OC(N)=O
Rotational constants A, B, C (GHz): 2.72666, 1.0978, 0.98921
Dipole moment mu (Debye): 2.3452
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0559
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1312.281
Zero-point vibrational energy (Hartree): 0.169335
Internal energy at 0 K (Hartree): -440.320905
Internal energy at 298.15 K (Hartree): -440.310671
Enthalpy at 298.15 K (Hartree): -440.309727
Free energy at 298.15 K (Hartree): -440.356804
Heat capacity at 298.15 K (cal/mol K): 36.762
Atomization energy at 0 K (kcal/mol): -1897.7447207591
Atomization energy at 298.15 K (kcal/mol): -1909.0976135871
Atomization enthalpy at 298.15 K (kcal/mol): -1920.3595176101
Atomization free energy at 298.15 K (kcal/mol): -1763.7671566961