Molecule SMILES: CC1COC(=N)C1(C)C
Rotational constants A, B, C (GHz): 2.20167, 1.62953, 1.20026
Dipole moment mu (Debye): 2.9492
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1150.717
Zero-point vibrational energy (Hartree): 0.19407
Internal energy at 0 K (Hartree): -404.386435
Internal energy at 298.15 K (Hartree): -404.376897
Enthalpy at 298.15 K (Hartree): -404.375952
Free energy at 298.15 K (Hartree): -404.420063
Heat capacity at 298.15 K (cal/mol K): 36.634
Atomization energy at 0 K (kcal/mol): -2075.1986183781
Atomization energy at 298.15 K (kcal/mol): -2088.765990467
Atomization enthalpy at 298.15 K (kcal/mol): -2101.213258991
Atomization free energy at 298.15 K (kcal/mol): -1926.681043276