Molecule SMILES: CCC1(O)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.35975, 1.35827, 1.27365
Dipole moment mu (Debye): 3.1686
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1088.1862
Zero-point vibrational energy (Hartree): 0.170853
Internal energy at 0 K (Hartree): -403.08093
Internal energy at 298.15 K (Hartree): -403.072701
Enthalpy at 298.15 K (Hartree): -403.071757
Free energy at 298.15 K (Hartree): -403.11332
Heat capacity at 298.15 K (cal/mol K): 32.742
Atomization energy at 0 K (kcal/mol): -1883.8341012471
Atomization energy at 298.15 K (kcal/mol): -1896.445777129
Atomization enthalpy at 298.15 K (kcal/mol): -1907.707681152
Atomization free energy at 298.15 K (kcal/mol): -1747.910631775