Molecule SMILES: NC1=C(CC2CC12)C=O
Rotational constants A, B, C (GHz): 2.67009, 1.42479, 1.01159
Dipole moment mu (Debye): 5.4315
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1168.9191
Zero-point vibrational energy (Hartree): 0.148823
Internal energy at 0 K (Hartree): -401.972542
Internal energy at 298.15 K (Hartree): -401.964413
Enthalpy at 298.15 K (Hartree): -401.963469
Free energy at 298.15 K (Hartree): -402.005027
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -1816.162275669
Atomization energy at 298.15 K (kcal/mol): -1827.059596963
Atomization enthalpy at 298.15 K (kcal/mol): -1837.135508976
Atomization free energy at 298.15 K (kcal/mol): -1693.669381324