Molecule SMILES: CC12C3CC3C1NC2=O
Rotational constants A, B, C (GHz): 2.43267, 1.79697, 1.49941
Dipole moment mu (Debye): 3.6452
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 969.1468
Zero-point vibrational energy (Hartree): 0.148284
Internal energy at 0 K (Hartree): -401.932734
Internal energy at 298.15 K (Hartree): -401.925025
Enthalpy at 298.15 K (Hartree): -401.924081
Free energy at 298.15 K (Hartree): -401.96452
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1791.182397397
Atomization energy at 298.15 K (kcal/mol): -1802.3432724711
Atomization enthalpy at 298.15 K (kcal/mol): -1812.419184484
Atomization free energy at 298.15 K (kcal/mol): -1668.2508742611