Molecule SMILES: CC1CC2NC2C(O)C1
Rotational constants A, B, C (GHz): 2.41723, 1.44601, 1.01769
Dipole moment mu (Debye): 2.1447
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1234.4973
Zero-point vibrational energy (Hartree): 0.196524
Internal energy at 0 K (Hartree): -404.345123
Internal energy at 298.15 K (Hartree): -404.336511
Enthalpy at 298.15 K (Hartree): -404.335567
Free energy at 298.15 K (Hartree): -404.378004
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -2049.27496657
Atomization energy at 298.15 K (kcal/mol): -2063.423411993
Atomization enthalpy at 298.15 K (kcal/mol): -2075.871308026
Atomization free energy at 298.15 K (kcal/mol): -1900.288642245