Molecule SMILES: CCC1C2OC(C)=NC12
Rotational constants A, B, C (GHz): 2.68298, 1.34082, 1.15333
Dipole moment mu (Debye): 1.1432
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1185.3472
Zero-point vibrational energy (Hartree): 0.171002
Internal energy at 0 K (Hartree): -403.161016
Internal energy at 298.15 K (Hartree): -403.152197
Enthalpy at 298.15 K (Hartree): -403.151253
Free energy at 298.15 K (Hartree): -403.194943
Heat capacity at 298.15 K (cal/mol K): 32.938
Atomization energy at 0 K (kcal/mol): -1934.0887870211
Atomization energy at 298.15 K (kcal/mol): -1946.330232593
Atomization enthalpy at 298.15 K (kcal/mol): -1957.592136616
Atomization free energy at 298.15 K (kcal/mol): -1799.1297988821