Molecule SMILES: CC1=CC(=O)N2CC12C
Rotational constants A, B, C (GHz): 2.60376, 1.60398, 1.15359
Dipole moment mu (Debye): 5.0947
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2
Electronic spatial extent r2 (Bohr^2): 1095.9215
Zero-point vibrational energy (Hartree): 0.147115
Internal energy at 0 K (Hartree): -401.975109
Internal energy at 298.15 K (Hartree): -401.966694
Enthalpy at 298.15 K (Hartree): -401.96575
Free energy at 298.15 K (Hartree): -402.007752
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1817.773091272
Atomization energy at 298.15 K (kcal/mol): -1828.4909449921
Atomization enthalpy at 298.15 K (kcal/mol): -1838.566857005
Atomization free energy at 298.15 K (kcal/mol): -1695.379343349