Molecule SMILES: CC12CC3C(C1O)N3C2
Rotational constants A, B, C (GHz): 2.38619, 2.00523, 1.53484
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 954.8517
Zero-point vibrational energy (Hartree): 0.173297
Internal energy at 0 K (Hartree): -403.145779
Internal energy at 298.15 K (Hartree): -403.13821
Enthalpy at 298.15 K (Hartree): -403.137266
Free energy at 298.15 K (Hartree): -403.17714
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1924.5274323881
Atomization energy at 298.15 K (kcal/mol): -1937.5532642101
Atomization enthalpy at 298.15 K (kcal/mol): -1948.815168233
Atomization free energy at 298.15 K (kcal/mol): -1787.9582561551