Molecule SMILES: CC1(CC1)OC(=O)CN
Rotational constants A, B, C (GHz): 3.69317, 0.90674, 0.8695
Dipole moment mu (Debye): 1.647
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1442.1515
Zero-point vibrational energy (Hartree): 0.168996
Internal energy at 0 K (Hartree): -440.301857
Internal energy at 298.15 K (Hartree): -440.291732
Enthalpy at 298.15 K (Hartree): -440.290788
Free energy at 298.15 K (Hartree): -440.337594
Heat capacity at 298.15 K (cal/mol K): 36.467
Atomization energy at 0 K (kcal/mol): -1885.7919293271
Atomization energy at 298.15 K (kcal/mol): -1897.2132206361
Atomization enthalpy at 298.15 K (kcal/mol): -1908.4751246591
Atomization free energy at 298.15 K (kcal/mol): -1751.7127088061