Molecule SMILES: OC12CC1CCNC2=O
Rotational constants A, B, C (GHz): 2.36618, 1.88318, 1.23198
Dipole moment mu (Debye): 4.1605
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.258
Electronic spatial extent r2 (Bohr^2): 1023.5862
Zero-point vibrational energy (Hartree): 0.149827
Internal energy at 0 K (Hartree): -439.121718
Internal energy at 298.15 K (Hartree): -439.113976
Enthalpy at 298.15 K (Hartree): -439.113032
Free energy at 298.15 K (Hartree): -439.15358
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1773.0957054901
Atomization energy at 298.15 K (kcal/mol): -1784.235245258
Atomization enthalpy at 298.15 K (kcal/mol): -1794.311157271
Atomization free energy at 298.15 K (kcal/mol): -1649.955849366