Molecule SMILES: CC1(CC#C)CC2NC12
Rotational constants A, B, C (GHz): 3.71577, 1.08268, 1.01669
Dipole moment mu (Debye): 1.7678
Isotropic polarizability alpha (Bohr^3): 84.26
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1243.2667
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -365.935325
Internal energy at 298.15 K (Hartree): -365.926374
Enthalpy at 298.15 K (Hartree): -365.92543
Free energy at 298.15 K (Hartree): -365.968639
Heat capacity at 298.15 K (cal/mol K): 34.946
Atomization energy at 0 K (kcal/mol): -1929.141506065
Atomization energy at 298.15 K (kcal/mol): -1941.3007479581
Atomization enthalpy at 298.15 K (kcal/mol): -1952.562651981
Atomization free energy at 298.15 K (kcal/mol): -1794.0538785811