Molecule SMILES: C1CC2NC2C=CCO1
Rotational constants A, B, C (GHz): 2.23283, 1.85381, 1.25657
Dipole moment mu (Debye): 2.5997
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0057
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1057.5962
Zero-point vibrational energy (Hartree): 0.174024
Internal energy at 0 K (Hartree): -403.111471
Internal energy at 298.15 K (Hartree): -403.103735
Enthalpy at 298.15 K (Hartree): -403.102791
Free energy at 298.15 K (Hartree): -403.143398
Heat capacity at 298.15 K (cal/mol K): 31.046
Atomization energy at 0 K (kcal/mol): -1902.998853616
Atomization energy at 298.15 K (kcal/mol): -1915.919891435
Atomization enthalpy at 298.15 K (kcal/mol): -1927.181795458
Atomization free energy at 298.15 K (kcal/mol): -1766.784847477