Molecule SMILES: CC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.96069, 2.98196, 2.33134
Dipole moment mu (Debye): 1.8088
Isotropic polarizability alpha (Bohr^3): 56.61
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 604.8805
Zero-point vibrational energy (Hartree): 0.114432
Internal energy at 0 K (Hartree): -324.57756
Internal energy at 298.15 K (Hartree): -324.571657
Enthalpy at 298.15 K (Hartree): -324.570713
Free energy at 298.15 K (Hartree): -324.606914
Heat capacity at 298.15 K (cal/mol K): 22.673
Atomization energy at 0 K (kcal/mol): -1376.346237641
Atomization energy at 298.15 K (kcal/mol): -1385.0849279751
Atomization enthalpy at 298.15 K (kcal/mol): -1392.790110986
Atomization free energy at 298.15 K (kcal/mol): -1283.5138111991