Molecule SMILES: CC1(C)CC2NC2C=C1
Rotational constants A, B, C (GHz): 2.90726, 1.34944, 1.22108
Dipole moment mu (Debye): 1.4919
Isotropic polarizability alpha (Bohr^3): 87.2
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1155.6934
Zero-point vibrational energy (Hartree): 0.195503
Internal energy at 0 K (Hartree): -367.205216
Internal energy at 298.15 K (Hartree): -367.196645
Enthalpy at 298.15 K (Hartree): -367.195701
Free energy at 298.15 K (Hartree): -367.237749
Heat capacity at 298.15 K (cal/mol K): 34.697
Atomization energy at 0 K (kcal/mol): -2098.1579176701
Atomization energy at 298.15 K (kcal/mol): -2112.3327184711
Atomization enthalpy at 298.15 K (kcal/mol): -2124.780614504
Atomization free energy at 298.15 K (kcal/mol): -1949.2092438851