Molecule SMILES: CC1CC2OC(=N)C2C1
Rotational constants A, B, C (GHz): 3.49687, 1.17366, 1.02002
Dipole moment mu (Debye): 2.9578
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1232.3791
Zero-point vibrational energy (Hartree): 0.172808
Internal energy at 0 K (Hartree): -403.170911
Internal energy at 298.15 K (Hartree): -403.162846
Enthalpy at 298.15 K (Hartree): -403.161901
Free energy at 298.15 K (Hartree): -403.203741
Heat capacity at 298.15 K (cal/mol K): 31.438
Atomization energy at 0 K (kcal/mol): -1940.2979885761
Atomization energy at 298.15 K (kcal/mol): -1953.012575934
Atomization enthalpy at 298.15 K (kcal/mol): -1964.273852448
Atomization free energy at 298.15 K (kcal/mol): -1804.650623064