Molecule SMILES: CC1(C)C2CC1N2C=O
Rotational constants A, B, C (GHz): 2.90852, 1.40169, 1.1174
Dipole moment mu (Debye): 4.3524
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1147.5858
Zero-point vibrational energy (Hartree): 0.169752
Internal energy at 0 K (Hartree): -403.098806
Internal energy at 298.15 K (Hartree): -403.089956
Enthalpy at 298.15 K (Hartree): -403.089012
Free energy at 298.15 K (Hartree): -403.132099
Heat capacity at 298.15 K (cal/mol K): 33.774
Atomization energy at 0 K (kcal/mol): -1895.0514521311
Atomization energy at 298.15 K (kcal/mol): -1907.273444924
Atomization enthalpy at 298.15 K (kcal/mol): -1918.535348947
Atomization free energy at 298.15 K (kcal/mol): -1759.6946232861