Molecule SMILES: CCC1COC(=N)C1C
Rotational constants A, B, C (GHz): 3.07247, 1.10674, 0.90521
Dipole moment mu (Debye): 3.207
Isotropic polarizability alpha (Bohr^3): 83.19
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1367.5779
Zero-point vibrational energy (Hartree): 0.195029
Internal energy at 0 K (Hartree): -404.38249
Internal energy at 298.15 K (Hartree): -404.37302
Enthalpy at 298.15 K (Hartree): -404.372075
Free energy at 298.15 K (Hartree): -404.416826
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -2072.7230953731
Atomization energy at 298.15 K (kcal/mol): -2086.333138074
Atomization enthalpy at 298.15 K (kcal/mol): -2098.780406598
Atomization free energy at 298.15 K (kcal/mol): -1924.6497966431