Molecule SMILES: CC1CCOC=NCC1
Rotational constants A, B, C (GHz): 2.40031, 1.48154, 1.02807
Dipole moment mu (Debye): 2.2173
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1226.1101
Zero-point vibrational energy (Hartree): 0.195812
Internal energy at 0 K (Hartree): -404.355724
Internal energy at 298.15 K (Hartree): -404.346958
Enthalpy at 298.15 K (Hartree): -404.346014
Free energy at 298.15 K (Hartree): -404.388844
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -2055.9271894791
Atomization energy at 298.15 K (kcal/mol): -2069.978998516
Atomization enthalpy at 298.15 K (kcal/mol): -2082.4268945491
Atomization free energy at 298.15 K (kcal/mol): -1907.090839805