Molecule SMILES: CC1C2COC(=N)C12C
Rotational constants A, B, C (GHz): 1.99587, 1.79983, 1.45446
Dipole moment mu (Debye): 2.9581
Isotropic polarizability alpha (Bohr^3): 80.22
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1054.5839
Zero-point vibrational energy (Hartree): 0.171571
Internal energy at 0 K (Hartree): -403.169306
Internal energy at 298.15 K (Hartree): -403.16056
Enthalpy at 298.15 K (Hartree): -403.159616
Free energy at 298.15 K (Hartree): -403.202264
Heat capacity at 298.15 K (cal/mol K): 33.412
Atomization energy at 0 K (kcal/mol): -1939.2908366311
Atomization energy at 298.15 K (kcal/mol): -1951.57809036
Atomization enthalpy at 298.15 K (kcal/mol): -1962.8399943831
Atomization free energy at 298.15 K (kcal/mol): -1803.7237922711