Molecule SMILES: CC1OC2CC2C2NC12
Rotational constants A, B, C (GHz): 2.77493, 1.70983, 1.2699
Dipole moment mu (Debye): 2.5421
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1048.5387
Zero-point vibrational energy (Hartree): 0.172769
Internal energy at 0 K (Hartree): -403.113079
Internal energy at 298.15 K (Hartree): -403.105425
Enthalpy at 298.15 K (Hartree): -403.104481
Free energy at 298.15 K (Hartree): -403.144823
Heat capacity at 298.15 K (cal/mol K): 31.192
Atomization energy at 0 K (kcal/mol): -1904.0078880881
Atomization energy at 298.15 K (kcal/mol): -1916.9803816451
Atomization enthalpy at 298.15 K (kcal/mol): -1928.242285668
Atomization free energy at 298.15 K (kcal/mol): -1767.679047802