Molecule SMILES: CCC1=NC2C(C)C2O1
Rotational constants A, B, C (GHz): 2.92911, 1.30956, 1.16195
Dipole moment mu (Debye): 1.2056
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1174.6777
Zero-point vibrational energy (Hartree): 0.171101
Internal energy at 0 K (Hartree): -403.160453
Internal energy at 298.15 K (Hartree): -403.151572
Enthalpy at 298.15 K (Hartree): -403.150628
Free energy at 298.15 K (Hartree): -403.194569
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1933.7354994541
Atomization energy at 298.15 K (kcal/mol): -1945.938039468
Atomization enthalpy at 298.15 K (kcal/mol): -1957.199943491
Atomization free energy at 298.15 K (kcal/mol): -1798.895110516