Molecule SMILES: CC1CC2(C1)NC2C=O
Rotational constants A, B, C (GHz): 3.53104, 0.89307, 0.81612
Dipole moment mu (Debye): 3.6695
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1471.7409
Zero-point vibrational energy (Hartree): 0.16952
Internal energy at 0 K (Hartree): -403.126102
Internal energy at 298.15 K (Hartree): -403.116983
Enthalpy at 298.15 K (Hartree): -403.116039
Free energy at 298.15 K (Hartree): -403.160602
Heat capacity at 298.15 K (cal/mol K): 33.961
Atomization energy at 0 K (kcal/mol): -1912.179937795
Atomization energy at 298.15 K (kcal/mol): -1924.2331306671
Atomization enthalpy at 298.15 K (kcal/mol): -1935.49503469
Atomization free energy at 298.15 K (kcal/mol): -1777.580512313