Molecule SMILES: CCC1C2C(N2C)C1=O
Rotational constants A, B, C (GHz): 2.89149, 1.20038, 1.0541
Dipole moment mu (Debye): 2.2922
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1249.0429
Zero-point vibrational energy (Hartree): 0.169567
Internal energy at 0 K (Hartree): -403.119765
Internal energy at 298.15 K (Hartree): -403.110558
Enthalpy at 298.15 K (Hartree): -403.109614
Free energy at 298.15 K (Hartree): -403.153807
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1908.203413262
Atomization energy at 298.15 K (kcal/mol): -1920.2013853421
Atomization enthalpy at 298.15 K (kcal/mol): -1931.463289365
Atomization free energy at 298.15 K (kcal/mol): -1773.316588658