Molecule SMILES: O=C1C=CC2N3CC12C3
Rotational constants A, B, C (GHz): 3.10836, 1.77174, 1.36477
Dipole moment mu (Debye): 1.7385
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1549
Electronic spatial extent r2 (Bohr^2): 931.1686
Zero-point vibrational energy (Hartree): 0.126431
Internal energy at 0 K (Hartree): -400.655947
Internal energy at 298.15 K (Hartree): -400.649545
Enthalpy at 298.15 K (Hartree): -400.648601
Free energy at 298.15 K (Hartree): -400.686575
Heat capacity at 298.15 K (cal/mol K): 26.261
Atomization energy at 0 K (kcal/mol): -1617.8386837281
Atomization energy at 298.15 K (kcal/mol): -1628.042607577
Atomization enthalpy at 298.15 K (kcal/mol): -1636.93252758
Atomization free energy at 298.15 K (kcal/mol): -1507.551466942