Molecule SMILES: CC1COC(=N)C2CC12
Rotational constants A, B, C (GHz): 2.75087, 1.54833, 1.17784
Dipole moment mu (Debye): 3.2502
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1103.7487
Zero-point vibrational energy (Hartree): 0.173087
Internal energy at 0 K (Hartree): -403.156886
Internal energy at 298.15 K (Hartree): -403.148758
Enthalpy at 298.15 K (Hartree): -403.147814
Free energy at 298.15 K (Hartree): -403.189745
Heat capacity at 298.15 K (cal/mol K): 31.896
Atomization energy at 0 K (kcal/mol): -1931.497174851
Atomization energy at 298.15 K (kcal/mol): -1944.172229142
Atomization enthalpy at 298.15 K (kcal/mol): -1955.434133165
Atomization free energy at 298.15 K (kcal/mol): -1795.8680071