Molecule SMILES: CC1CC2(CC2)N1C=O
Rotational constants A, B, C (GHz): 2.33013, 1.46269, 1.02612
Dipole moment mu (Debye): 4.0023
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1218.3576
Zero-point vibrational energy (Hartree): 0.170108
Internal energy at 0 K (Hartree): -403.150388
Internal energy at 298.15 K (Hartree): -403.141319
Enthalpy at 298.15 K (Hartree): -403.140375
Free energy at 298.15 K (Hartree): -403.184598
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -1927.4196213691
Atomization energy at 298.15 K (kcal/mol): -1939.5041896911
Atomization enthalpy at 298.15 K (kcal/mol): -1950.766093714
Atomization free energy at 298.15 K (kcal/mol): -1792.6382182771