Molecule SMILES: CC12CC3N1C2C31CO1
Rotational constants A, B, C (GHz): 4.00395, 1.32621, 1.27037
Dipole moment mu (Debye): 0.3828
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1057.8313
Zero-point vibrational energy (Hartree): 0.147708
Internal energy at 0 K (Hartree): -401.872044
Internal energy at 298.15 K (Hartree): -401.864571
Enthalpy at 298.15 K (Hartree): -401.863627
Free energy at 298.15 K (Hartree): -401.903645
Heat capacity at 298.15 K (cal/mol K): 29.717
Atomization energy at 0 K (kcal/mol): -1753.0988761871
Atomization energy at 298.15 K (kcal/mol): -1764.4078433851
Atomization enthalpy at 298.15 K (kcal/mol): -1774.483755398
Atomization free energy at 298.15 K (kcal/mol): -1630.051263886