Molecule SMILES: O=C1CC2C3CC2C3N1
Rotational constants A, B, C (GHz): 4.29655, 1.38299, 1.20259
Dipole moment mu (Debye): 3.6802
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0292
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1035.5036
Zero-point vibrational energy (Hartree): 0.15113
Internal energy at 0 K (Hartree): -401.951052
Internal energy at 298.15 K (Hartree): -401.944334
Enthalpy at 298.15 K (Hartree): -401.94339
Free energy at 298.15 K (Hartree): -401.982181
Heat capacity at 298.15 K (cal/mol K): 27.75
Atomization energy at 0 K (kcal/mol): -1802.6771072591
Atomization energy at 298.15 K (kcal/mol): -1814.4598437521
Atomization enthalpy at 298.15 K (kcal/mol): -1824.535755765
Atomization free energy at 298.15 K (kcal/mol): -1679.3333107101