Molecule SMILES: O=C1C2C3C4C2CC1N34
Rotational constants A, B, C (GHz): 3.25822, 1.98819, 1.79599
Dipole moment mu (Debye): 3.0526
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 809.6195
Zero-point vibrational energy (Hartree): 0.127606
Internal energy at 0 K (Hartree): -400.723731
Internal energy at 298.15 K (Hartree): -400.718008
Enthalpy at 298.15 K (Hartree): -400.717063
Free energy at 298.15 K (Hartree): -400.753654
Heat capacity at 298.15 K (cal/mol K): 24.421
Atomization energy at 0 K (kcal/mol): -1660.3737537841
Atomization energy at 298.15 K (kcal/mol): -1671.0037562441
Atomization enthalpy at 298.15 K (kcal/mol): -1679.893048738
Atomization free energy at 298.15 K (kcal/mol): -1549.6441431531