Molecule SMILES: CC1CN2CC2(C)C1=O
Rotational constants A, B, C (GHz): 2.45173, 1.65741, 1.19557
Dipole moment mu (Debye): 1.9112
Isotropic polarizability alpha (Bohr^3): 78.84
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1109.0072
Zero-point vibrational energy (Hartree): 0.170499
Internal energy at 0 K (Hartree): -403.160511
Internal energy at 298.15 K (Hartree): -403.151564
Enthalpy at 298.15 K (Hartree): -403.15062
Free energy at 298.15 K (Hartree): -403.194062
Heat capacity at 298.15 K (cal/mol K): 33.745
Atomization energy at 0 K (kcal/mol): -1933.771894976
Atomization energy at 298.15 K (kcal/mol): -1945.9330193961
Atomization enthalpy at 298.15 K (kcal/mol): -1957.194923419
Atomization free energy at 298.15 K (kcal/mol): -1798.576963453