Molecule SMILES: O=C1CC2CC3C2N3C1
Rotational constants A, B, C (GHz): 3.13432, 1.64034, 1.3805
Dipole moment mu (Debye): 2.7691
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 966.2457
Zero-point vibrational energy (Hartree): 0.149573
Internal energy at 0 K (Hartree): -401.930467
Internal energy at 298.15 K (Hartree): -401.923498
Enthalpy at 298.15 K (Hartree): -401.922553
Free energy at 298.15 K (Hartree): -401.962006
Heat capacity at 298.15 K (cal/mol K): 28.158
Atomization energy at 0 K (kcal/mol): -1789.7598344941
Atomization energy at 298.15 K (kcal/mol): -1801.385066228
Atomization enthalpy at 298.15 K (kcal/mol): -1811.460350732
Atomization free energy at 298.15 K (kcal/mol): -1666.6733166351