Molecule SMILES: CC(C)C1(C)CC2NC12
Rotational constants A, B, C (GHz): 2.47102, 1.31481, 1.21228
Dipole moment mu (Debye): 1.5335
Isotropic polarizability alpha (Bohr^3): 88.44
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1221.5317
Zero-point vibrational energy (Hartree): 0.216856
Internal energy at 0 K (Hartree): -368.376639
Internal energy at 298.15 K (Hartree): -368.366993
Enthalpy at 298.15 K (Hartree): -368.366049
Free energy at 298.15 K (Hartree): -368.41035
Heat capacity at 298.15 K (cal/mol K): 38.093
Atomization energy at 0 K (kcal/mol): -2205.3847730631
Atomization energy at 298.15 K (kcal/mol): -2220.6621071771
Atomization enthalpy at 298.15 K (kcal/mol): -2234.29599522
Atomization free energy at 298.15 K (kcal/mol): -2043.8043431081